C226H159N15 — CID 163985703
4-(3,5-diphenylphenyl)-6-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine (PubChem CID 163985703) has the molecular formula C226H159N15 and a molecular weight of 3084.86 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-6-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine.
| Compound Name | 4-(3,5-diphenylphenyl)-6-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine |
|---|---|
| PubChem CID | 163985703 |
| Molecular Formula | C226H159N15 |
| Molecular Weight | 3084.86 g/mol |
| Exact Mass | 3082.29 |
| IUPAC Name | 4-(3,5-diphenylphenyl)-6-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(6-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine |
| SMILES | [C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)cc1C2(C)C.[C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cc1C2(C)C.[C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)cc1C2(C)C.[C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C2(C)C.[C-]#[N+]c1ccc2c(c1)-c1ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1C2(C)C |
| InChI | InChI=1S/2C50H35N3.2C44H31N3.C38H27N3/c1-50(2)45-26-24-42(51-3)31-44(45)43-25-23-38(30-46(43)50)35-19-21-36(22-20-35)47-32-48(53-49(52-47)37-17-11-6-12-18-37)41-28-39(33-13-7-4-8-14-33)27-40(29-41)34-15-9-5-10-16-34;1-50(2)45-29-27-42(51-3)31-44(45)43-28-26-41(30-46(43)50)37-18-24-40(25-19-37)49-52-47(38-20-14-35(15-21-38)33-10-6-4-7-11-33)32-48(53-49)39-22-16-36(17-23-39)34-12-8-5-9-13-34;1-44(2)39-24-22-36(45-3)27-38(39)37-23-21-34(26-40(37)44)30-17-19-32(20-18-30)42-28-41(31-13-8-5-9-14-31)46-43(47-42)35-16-10-15-33(25-35)29-11-6-4-7-12-29;1-44(2)39-25-23-36(45-3)27-38(39)37-24-22-35(26-40(37)44)31-16-20-33(21-17-31)42-28-41(46-43(47-42)34-12-8-5-9-13-34)32-18-14-30(15-19-32)29-10-6-4-7-11-29;1-38(2)33-21-19-30(39-3)23-32(33)31-20-18-29(22-34(31)38)25-14-16-27(17-15-25)36-24-35(26-10-6-4-7-11-26)40-37(41-36)28-12-8-5-9-13-28/h2*4-32H,1-2H3;2*4-28H,1-2H3;4-24H,1-2H3 |
| InChIKey | TWCQVLMSJUWXED-UHFFFAOYSA-N |
| XLogP | 60.01 |
| TPSA | 150.70 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 241 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3084.86 |
| LogP ≤ 5 | 60.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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