| CAS Number | 1207461-57-1 |
| Catalog Number | AG0093SD(AGN-PC-0WNNPE) |
| Chemical Name | ICBA |
| InChI | InChI=1S/C78H16/c1-2-6-12-11(5-1)15-9-16(12)76-69-53-37-23-25-41-29(37)30-38-24-26-42(30)58-57(41)73-65-49(25)33-31-43-19-21-39-27-28-36-20-22-40(28)56-55(39)71(63(65)47(21)33)77-17-10-18(14-8-4-3-7-13(14)17)78(73,77)74(58)66-50(26)34(48(22)64(66)72(56)77)32-44(20)60(62(46(24)32)70(76)54(38)53)68-52(36)51(35(19)27)67(75(15,68)76)59(43)61(69)45(23)31/h1-8,15-18H,9-10H2 |
| InChI Key | YLXQIZGBVUNXAF-UHFFFAOYSA-N |
| MDL Number | MFCD20264904 |
| Molecular Formula | C78H16 |
| Molecular Weight | 952.9616 |
| SMILES | C=1C=CC2=C(C1)C3CC2C45C=6C=7C=8C9=C%10C%11=C%12C=%13C=%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%23=C%24C%25=C(C=%26C9=C%27C%10=C%28C%12=C%15C=%29C=%30C%16=C%19C%31=C%21C%23=C%32C(C%24%26)=C%27C%33(C%28%29)C%34C=%35C=CC=CC%35C(C%34)C%32%33C%31%30)C8C6C=%36C%25=C%22C%37=C%20C%18=C(C(C%17%14)=C4C%13C%117)C35C%37%36 |
| Synonyms | ICBA,
1207461-57-1,
C60 derivative,indene-C60bisadduct, mixture of isomers,
MFCD20264904,
|
| Complexity | 2880 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 952.125g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 78 |
| Hydrogen Bond Acceptor Count | 0 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 952.986g/mol |
| Monoisotopic Mass | 952.125g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 0A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 18.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number