About 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile
4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile (PubChem CID 89064645) has the molecular formula C64H34F4N4
and a molecular weight of 935.00 g/mol. Its IUPAC name is 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile |
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| PubChem CID | 89064645 |
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| Molecular Formula | C64H34F4N4 |
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| Molecular Weight | 935.00 g/mol |
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| Exact Mass | 934.27 |
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| IUPAC Name | 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile |
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| SMILES | N#Cc1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc34)cc2)cc1 |
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| InChI | InChI=1S/C64H34F4N4/c65-45-17-25-59-53(29-45)54-30-46(66)18-26-60(54)71(59)49-22-24-52-57(33-49)63(43-13-9-41(10-14-43)39-5-1-37(35-69)2-6-39)51-23-21-50(72-61-27-19-47(67)31-55(61)56-32-48(68)20-28-62(56)72)34-58(51)64(52)44-15-11-42(12-16-44)40-7-3-38(36-70)4-8-40/h1-34H |
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| InChIKey | QTAJBYDOYRSTEY-UHFFFAOYSA-N |
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| XLogP | 17.15 |
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| TPSA | 57.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 935.00 |
| LogP ≤ 5 | 17.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile (CID 89064645) is 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc4c(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccc(-n5c6ccc(F)cc6c6cc(F)ccc65)cc34)cc2)cc1.
What is the InChIKey of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is QTAJBYDOYRSTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34F4N4/c65-45-17-25-59-53(29-45)54-30-46(66)18-26-60(54)71(59)49-22-24-52-57(33-49)63(43-13-9-41(10-14-43)39-5-1-37(35-69)2-6-39)51-23-21-50(72-61-27-19-47(67)31-55(61)56-32-48(68)20-28-62(56)72)34-58(51)64(52)44-15-11-42(12-16-44)40-7-3-38(36-70)4-8-40/h1-34H.
What are the key properties of 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile?
4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 935.00 g/mol, XLogP of 17.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(4-cyanophenyl)phenyl]-2,6-bis(3,6-difluorocarbazol-9-yl)anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 89064645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).