6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine
C79H57N5 — CID 163478963
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine
SMILESCC1C=C(n2c3ccc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)ccc32)C=CC1
InChIInChI=1S/C79H57N5/c1-54-21-20-34-65(47-54)84-76-43-37-55(57-35-41-74-70(50-57)72-52-66(39-45-78(72)82(74)63-30-16-6-17-31-63)80(59-22-8-2-9-23-59)60-24-10-3-11-25-60)48-68(76)69-49-56(38-44-77(69)84)58-36-42-75-71(51-58)73-53-67(40-46-79(73)83(75)64-32-18-7-19-33-64)81(61-26-12-4-13-27-61)62-28-14-5-15-29-62/h2-20,22-54H,21H2,1H3
InChIKeyCCWOZGLYOMWFSE-UHFFFAOYSA-N
MW1076.36 g/mol
LogP21.70
Rot. Bonds11
About 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine
6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine (PubChem CID 163478963) has the molecular formula C79H57N5 and a molecular weight of 1076.36 g/mol. Its IUPAC name is 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine.
Molecular Properties
| Compound Name | 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine |
|---|---|
| PubChem CID | 163478963 |
| Molecular Formula | C79H57N5 |
| Molecular Weight | 1076.36 g/mol |
| Exact Mass | 1075.46 |
| IUPAC Name | 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine |
| SMILES | CC1C=C(n2c3ccc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)ccc32)C=CC1 |
| InChI | InChI=1S/C79H57N5/c1-54-21-20-34-65(47-54)84-76-43-37-55(57-35-41-74-70(50-57)72-52-66(39-45-78(72)82(74)63-30-16-6-17-31-63)80(59-22-8-2-9-23-59)60-24-10-3-11-25-60)48-68(76)69-49-56(38-44-77(69)84)58-36-42-75-71(51-58)73-53-67(40-46-79(73)83(75)64-32-18-7-19-33-64)81(61-26-12-4-13-27-61)62-28-14-5-15-29-62/h2-20,22-54H,21H2,1H3 |
| InChIKey | CCWOZGLYOMWFSE-UHFFFAOYSA-N |
| XLogP | 21.70 |
| TPSA | 21.27 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1076.36 |
| LogP ≤ 5 | 21.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine?
The IUPAC name of 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine (CID 163478963) is 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine.
What is the SMILES notation for 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine?
The canonical SMILES for 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine is CC1C=C(n2c3ccc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)cc3c3cc(-c4ccc5c(c4)c4cc(N(c6ccccc6)c6ccccc6)ccc4n5-c4ccccc4)ccc32)C=CC1.
What is the InChIKey of 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine?
The InChIKey is CCWOZGLYOMWFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H57N5/c1-54-21-20-34-65(47-54)84-76-43-37-55(57-35-41-74-70(50-57)72-52-66(39-45-78(72)82(74)63-30-16-6-17-31-63)80(59-22-8-2-9-23-59)60-24-10-3-11-25-60)48-68(76)69-49-56(38-44-77(69)84)58-36-42-75-71(51-58)73-53-67(40-46-79(73)83(75)64-32-18-7-19-33-64)81(61-26-12-4-13-27-61)62-28-14-5-15-29-62/h2-20,22-54H,21H2,1H3.
What are the key properties of 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine?
6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine has a molecular weight of 1076.36 g/mol, XLogP of 21.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(3-methylcyclohexa-1,5-dien-1-yl)-6-[9-phenyl-6-(N-phenylanilino)carbazol-3-yl]carbazol-3-yl]-N,N,9-triphenylcarbazol-3-amine is sourced from PubChem (CID 163478963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163478963 — identifiers, structure, computed properties (public domain)
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