| CAS Number | 1048679-01-1 |
| Catalog Number | AG00945Z(AGN-PC-0WQUJV) |
| Chemical Name | 3',3''-Diphenyl-3'H,3''H-dicyclopropa[1,9 |
| InChI | InChI=1S/C84H28O4/c1-87-21(85)15-9-17-79(19-11-5-3-6-12-19)81-71-55-39-23-25-43-31-27(39)47-35-37-49-29-33-45-26-24-41(29)57(73(81)65(49)63(47)71)58-42(24)30-34-46(26)62-61(45)77-69(53(33)37)67(51(31)35)75-59(43)60-44(25)32-28-40(23)56(55)72-64-48(28)36-38(50(30)66(64)74(58)82(72,79)81)54(34)70-68(52(32)36)76(60)84(78(62)70)80(83(75,77)84,18-10-16-22(86)88-2)20-13-7-4-8-14-20/h3-8,11-14H,9-10,15-18H2,1-2H3 |
| InChI Key | VESBOBHLCIVURF-UHFFFAOYSA-N |
| MDL Number | MFCD11656091 |
| Molecular Formula | C84H28O4 |
| Molecular Weight | 1101.1187 |
| SMILES | O=C(OC)CCCC1(C=2C=CC=CC2)C34C5=C6C=7C=8C=9C%10=C%11C7C=%12C%13=C%14C=%15C%16=C%17C%14=C%18C(=C%13%11)C%19=C%10C=%20C9C%21=C%22C8C6=C%23C%24=C%22C=%25C=%26C%27=C%28C=%29C%26C%30=C(C%25%21)C%20C%31%32C%30=C%33C%29C(C%34=C%16C(C(=C%34%28)C(=C%27%24)C%2331)=C4C%15C%125)=C%17C%33=C%18C%19%31C%32(C=%35C=CC=CC%35)CCCC(=O)OC |
| Synonyms | 1048679-01-1,
Bis-PCBM,
Bis[60]PCBM,
Bis-PCBM (mixture of isomers),
B4576,
3,3-Diphenyl-3H,3H-dicyclopropa[1,9:52,60][5,6]fullerene-C60-Ih-3,3-dibutanoic acid 3,3-dimethyl ester,
3',3''-Diphenyl-3'H,3''H-dicyclopropa[1,9:52,60][5,6]fullerene-C60-Ih-3',3''-dibutanoic acid 3',3''-dimethyl ester,
|
| Complexity | 3180 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1100.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 88 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1101.144g/mol |
| Monoisotopic Mass | 1100.199g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 18.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number