About 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine
2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine (PubChem CID 130458118) has the molecular formula C37H32Br2N4
and a molecular weight of 692.50 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine.
Molecular Properties
| Compound Name | 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine |
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| PubChem CID | 130458118 |
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| Molecular Formula | C37H32Br2N4 |
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| Molecular Weight | 692.50 g/mol |
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| Exact Mass | 690.10 |
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| IUPAC Name | 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine |
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| SMILES | CCC(C)/C=C(/CNc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21)c1cc(Br)ccc1C |
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| InChI | InChI=1S/C37H32Br2N4/c1-4-21(2)15-23(30-16-24(38)10-9-22(30)3)19-40-26-12-13-29-31(18-26)27-7-5-6-8-28(27)35-36(29)43-37(42-35)33-20-41-34-14-11-25(39)17-32(33)34/h5-18,20-21,40-41H,4,19H2,1-3H3,(H,42,43)/b23-15- |
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| InChIKey | YXSSRIXJHVDMJB-HAHDFKILSA-N |
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| XLogP | 11.39 |
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| TPSA | 56.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 692.50 |
| LogP ≤ 5 | 11.39 |
| H-Bond Donors ≤ 5 | 3 |
| 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 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine (CID 130458118) is 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine is CCC(C)/C=C(/CNc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21)c1cc(Br)ccc1C.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
The InChIKey is YXSSRIXJHVDMJB-HAHDFKILSA-N. The full InChI is InChI=1S/C37H32Br2N4/c1-4-21(2)15-23(30-16-24(38)10-9-22(30)3)19-40-26-12-13-29-31(18-26)27-7-5-6-8-28(27)35-36(29)43-37(42-35)33-20-41-34-14-11-25(39)17-32(33)34/h5-18,20-21,40-41H,4,19H2,1-3H3,(H,42,43)/b23-15-.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine?
2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine has a molecular weight of 692.50 g/mol, XLogP of 11.39, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-N-[(E)-2-(5-bromo-2-methylphenyl)-4-methylhex-2-enyl]-3H-phenanthro[9,10-d]imidazol-6-amine is sourced from PubChem (CID 130458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).