About N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline (PubChem CID 166660110) has the molecular formula C70H46N2
and a molecular weight of 915.15 g/mol. Its IUPAC name is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline.
Molecular Properties
| Compound Name | N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline |
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| PubChem CID | 166660110 |
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| Molecular Formula | C70H46N2 |
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| Molecular Weight | 915.15 g/mol |
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| Exact Mass | 914.37 |
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| IUPAC Name | N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline |
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| SMILES | c1ccc(-n2c3cc4ccccc4cc3c3c(-c4cccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c4)cccc32)cc1 |
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| InChI | InChI=1S/C70H46N2/c1-2-19-58(20-3-1)72-68-26-12-25-66(70(68)67-45-53-15-4-5-16-54(53)46-69(67)72)56-18-10-21-61(44-56)71(60-40-35-49(36-41-60)55-37-42-65-57(43-55)32-31-51-14-7-9-23-63(51)65)59-38-33-48(34-39-59)47-27-29-52(30-28-47)64-24-11-17-50-13-6-8-22-62(50)64/h1-46H |
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| InChIKey | YSTGEDICGUNELK-UHFFFAOYSA-N |
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| XLogP | 19.53 |
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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 | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 915.15 |
| LogP ≤ 5 | 19.53 |
| 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 N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline?
The IUPAC name of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline (CID 166660110) is N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline.
What is the SMILES notation for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline?
The canonical SMILES for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline is c1ccc(-n2c3cc4ccccc4cc3c3c(-c4cccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c4)cccc32)cc1.
What is the InChIKey of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline?
The InChIKey is YSTGEDICGUNELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N2/c1-2-19-58(20-3-1)72-68-26-12-25-66(70(68)67-45-53-15-4-5-16-54(53)46-69(67)72)56-18-10-21-61(44-56)71(60-40-35-49(36-41-60)55-37-42-65-57(43-55)32-31-51-14-7-9-23-63(51)65)59-38-33-48(34-39-59)47-27-29-52(30-28-47)64-24-11-17-50-13-6-8-22-62(50)64/h1-46H.
What are the key properties of N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline?
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline has a molecular weight of 915.15 g/mol, XLogP of 19.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)aniline is sourced from PubChem (CID 166660110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).