About N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine
N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 130452557) has the molecular formula C51H32FN3S
and a molecular weight of 737.90 g/mol. Its IUPAC name is N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine.
Molecular Properties
| Compound Name | N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine |
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| PubChem CID | 130452557 |
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| Molecular Formula | C51H32FN3S |
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| Molecular Weight | 737.90 g/mol |
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| Exact Mass | 737.23 |
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| IUPAC Name | N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine |
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| SMILES | Fc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3ccc4sc5ccccc5c4c3)cc2)cn1 |
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| InChI | InChI=1S/C51H32FN3S/c52-51-27-24-42(32-53-51)54(39-19-14-34(15-20-39)33-8-2-1-3-9-33)40-21-16-35(17-22-40)38-18-25-47-44(29-38)45-28-36-10-4-5-11-37(36)30-48(45)55(47)41-23-26-50-46(31-41)43-12-6-7-13-49(43)56-50/h1-32H |
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| InChIKey | FHVNDGADNODMSQ-UHFFFAOYSA-N |
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| XLogP | 14.64 |
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| TPSA | 21.06 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 | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 737.90 |
| LogP ≤ 5 | 14.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine (CID 130452557) is N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine is Fc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)c3cc5ccccc5cc3n4-c3ccc4sc5ccccc5c4c3)cc2)cn1.
What is the InChIKey of N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is FHVNDGADNODMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32FN3S/c52-51-27-24-42(32-53-51)54(39-19-14-34(15-20-39)33-8-2-1-3-9-33)40-21-16-35(17-22-40)38-18-25-47-44(29-38)45-28-36-10-4-5-11-37(36)30-48(45)55(47)41-23-26-50-46(31-41)43-12-6-7-13-49(43)56-50/h1-32H.
What are the key properties of N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine?
N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 737.90 g/mol, XLogP of 14.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-dibenzothiophen-2-ylbenzo[b]carbazol-2-yl)phenyl]-6-fluoro-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 130452557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).