About 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile (PubChem CID 156626050) has the molecular formula C50H29N7
and a molecular weight of 727.83 g/mol. Its IUPAC name is 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile.
Molecular Properties
| Compound Name | 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile |
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| PubChem CID | 156626050 |
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| Molecular Formula | C50H29N7 |
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| Molecular Weight | 727.83 g/mol |
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| Exact Mass | 727.25 |
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| IUPAC Name | 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile |
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| SMILES | [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5n(-c5ccccc5)c4cc3c2)cc1 |
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| InChI | InChI=1S/C50H29N7/c1-54-39-14-23-44(24-15-39)55(41-16-7-34(31-51)8-17-41)45-22-13-37-28-48-47-26-25-46(30-50(47)57(40-5-3-2-4-6-40)49(48)29-38(37)27-45)56(42-18-9-35(32-52)10-19-42)43-20-11-36(33-53)12-21-43/h2-30H |
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| InChIKey | RODVNOXNBPKGPF-UHFFFAOYSA-N |
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| XLogP | 13.04 |
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| TPSA | 87.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 727.83 |
| LogP ≤ 5 | 13.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile (CID 156626050) is 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc4c5ccc(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)cc5n(-c5ccccc5)c4cc3c2)cc1.
What is the InChIKey of 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile?
The InChIKey is RODVNOXNBPKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N7/c1-54-39-14-23-44(24-15-39)55(41-16-7-34(31-51)8-17-41)45-22-13-37-28-48-47-26-25-46(30-50(47)57(40-5-3-2-4-6-40)49(48)29-38(37)27-45)56(42-18-9-35(32-52)10-19-42)43-20-11-36(33-53)12-21-43/h2-30H.
What are the key properties of 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile?
4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile has a molecular weight of 727.83 g/mol, XLogP of 13.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile is sourced from PubChem (CID 156626050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).