| CAS Number | 403483-19-2 |
| Catalog Number | AG003OMQ(AGN-PC-0RMV45) |
| Chemical Name | C60MC12 |
| InChI | InChI=1S/C81H35N/c1-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16-20(17-19)79-81-77-70-62-50-42-33-24-22-21-23-27(24)36-43-41-32(23)34-30-25(21)28-29-26(22)31-35(33)48(50)56-54-40(31)38(29)46-45-37(28)39(30)53-55-47(34)49(41)61-63-51(43)52(44(36)42)64(62)73(77)72(63)75-68(61)66(55)69-59(53)57(45)65-58(46)60(54)71(67(56)70)78(81)74(65)76(69)80(75,81)18-82(79)2/h13,15-17,79H,3-12,14,18H2,1-2H3 |
| InChI Key | YDAHEEMFHYNKKQ-UHFFFAOYSA-N |
| MDL Number | MFCD09953765 |
| Molecular Formula | C81H35N |
| Molecular Weight | 1022.1513 |
| SMILES | CCCCCCCCCCCCC1=CC(C2C34C5=C6C7=C8C9=C%10C%11=C%12C%13=C(C%14=C%12C%15=C%10C%16=C85)C(C(C%17=C%14C%18=C%15C%16=C3C%19=C%18C%17=C%20C%21=C%19C%224CN2C)=C%23C%20=C%24C%21=C%25C%22=C%266)=C(C%23=C%27C%24=C%28C%25=C%26C%29=C%307)C%31=C%13C%32=C%11C9=C%30C%33=C%29C%28=C%27C%31=C%32%33)=CC=C1 |
| Synonyms | C60MC12,
403483-19-2,
DTXSID60693715,
PUBCHEM_53384414,
C60-fused N-Methylpyrrolidine-m-C12-phenyl,
C2415,
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| Complexity | 4520 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1021.277g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 82 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1022.178g/mol |
| Monoisotopic Mass | 1021.277g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 3.2A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 23.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number