3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
C74H60N2O — CID 143561120
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1
InChIInChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+
InChIKeyUXKGNIIULYWJHA-AWBFYARFSA-N
MW993.31 g/mol
LogP19.88
Rot. Bonds11
About 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol
3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol (PubChem CID 143561120) has the molecular formula C74H60N2O and a molecular weight of 993.31 g/mol. Its IUPAC name is 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol.
Molecular Properties
| Compound Name | 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol |
|---|---|
| PubChem CID | 143561120 |
| Molecular Formula | C74H60N2O |
| Molecular Weight | 993.31 g/mol |
| Exact Mass | 992.47 |
| IUPAC Name | 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol |
| SMILES | C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1 |
| InChI | InChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+ |
| InChIKey | UXKGNIIULYWJHA-AWBFYARFSA-N |
| XLogP | 19.88 |
| TPSA | 26.71 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 993.31 |
| LogP ≤ 5 | 19.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The IUPAC name of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol (CID 143561120) is 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol.
What is the SMILES notation for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The canonical SMILES for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc(N(c4ccc(C5=CCC(C)C=C5)cc4)c4ccc5c6c(ccc5c4)-c4ccccc4C6(C)C)cc3)cc2)c2ccc3c4c(ccc3c2)-c2ccccc2C4(C)O)cc1.
What is the InChIKey of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
The InChIKey is UXKGNIIULYWJHA-AWBFYARFSA-N. The full InChI is InChI=1S/C74H60N2O/c1-7-13-49(8-2)50-22-32-57(33-23-50)75(62-41-45-64-56(47-62)31-43-68-66-15-10-12-17-70(66)74(6,77)72(64)68)59-36-26-53(27-37-59)54-28-38-60(39-29-54)76(58-34-24-52(25-35-58)51-20-18-48(3)19-21-51)61-40-44-63-55(46-61)30-42-67-65-14-9-11-16-69(65)73(4,5)71(63)67/h7-18,20-48,77H,1-2,19H2,3-6H3/b49-13+.
What are the key properties of 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol?
3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol has a molecular weight of 993.31 g/mol, XLogP of 19.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[N-(11,11-dimethylbenzo[a]fluoren-3-yl)-4-(4-methylcyclohexa-1,5-dien-1-yl)anilino]phenyl]-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino]-11-methylbenzo[a]fluoren-11-ol is sourced from PubChem (CID 143561120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 143561120 — identifiers, structure, computed properties (public domain)
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