About 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167415666) has the molecular formula C64H42N2
and a molecular weight of 839.05 g/mol. Its IUPAC name is 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine.
Molecular Properties
| Compound Name | 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine |
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| PubChem CID | 167415666 |
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| Molecular Formula | C64H42N2 |
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| Molecular Weight | 839.05 g/mol |
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| Exact Mass | 838.33 |
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| IUPAC Name | 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine |
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| SMILES | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5ccccc5)cc4)c4ccc5ccc6c(-n7c8ccccc8c8ccccc87)ccc7ccc4c5c76)cc3)cc2)cc1 |
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| InChI | InChI=1S/C64H42N2/c1-3-13-43(14-4-1)44-23-25-45(26-24-44)46-27-35-51(36-28-46)65(52-37-29-48(30-38-52)54-18-8-7-17-53(54)47-15-5-2-6-16-47)61-41-33-49-32-40-58-62(42-34-50-31-39-57(61)63(49)64(50)58)66-59-21-11-9-19-55(59)56-20-10-12-22-60(56)66/h1-42H |
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| InChIKey | ZBKYTBCVRSKBNX-UHFFFAOYSA-N |
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| XLogP | 17.82 |
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| TPSA | 8.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 839.05 |
| LogP ≤ 5 | 17.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine?
The IUPAC name of 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine (CID 167415666) is 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine.
What is the SMILES notation for 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine?
The canonical SMILES for 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5ccccc5)cc4)c4ccc5ccc6c(-n7c8ccccc8c8ccccc87)ccc7ccc4c5c76)cc3)cc2)cc1.
What is the InChIKey of 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine?
The InChIKey is ZBKYTBCVRSKBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-3-13-43(14-4-1)44-23-25-45(26-24-44)46-27-35-51(36-28-46)65(52-37-29-48(30-38-52)54-18-8-7-17-53(54)47-15-5-2-6-16-47)61-41-33-49-32-40-58-62(42-34-50-31-39-57(61)63(49)64(50)58)66-59-21-11-9-19-55(59)56-20-10-12-22-60(56)66/h1-42H.
What are the key properties of 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine?
6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine has a molecular weight of 839.05 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbazol-9-yl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).