5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole

C113H67Br3N14O7S — CID 158348201

About 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole

5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 158348201) has the molecular formula C113H67Br3N14O7S and a molecular weight of 2004.65 g/mol. Its IUPAC name is 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
• PubChem CID: 158348201
• Molecular Formula: C113H67Br3N14O7S
• Molecular Weight: 2004.65 g/mol
• Exact Mass: 2000.26
• IUPAC Name: 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
• SMILES: Brc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccccc45)nc3c2c1.O=C(O)c1cc(NC(=S)Nc2ccc3c4ccccc4c4nc(-c5c[nH]c6ccc(Br)cc56)[nH]c4c3c2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.O=C(O)c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.[C-]#[N+]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
• InChI: InChI=1S/C44H26BrN5O5S.C24H14BrN3O2.C23H14BrN3.C22H13N3/c45-21-5-14-36-32(15-21)35(20-46-36)42-49-40-29-4-2-1-3-26(29)27-10-6-22(16-33(27)41(40)50-42)47-44(56)48-23-7-11-28(34(17-23)43(53)54)39-30-12-8-24(51)18-37(30)55-38-19-25(52)9-13-31(38)39;25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23;24-13-9-10-15-14-5-1-2-7-17(14)21-22(18(15)11-13)27-23(26-21)19-12-25-20-8-4-3-6-16(19)20;1-23-15-8-6-7-14(13-15)22-24-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(20)25-22/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-11,26H,(H,27,28)(H,29,30);1-12,25H,(H,26,27);2-13H,(H,24,25)
• InChIKey: GRZLLLOFPKTQLB-UHFFFAOYSA-N
• XLogP: 30.22
• TPSA: 315.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.65
LogP ≤ 5	30.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The IUPAC name of 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole (CID 158348201) is 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole.

What is the SMILES notation for 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The canonical SMILES for 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole is Brc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccccc45)nc3c2c1.O=C(O)c1cc(NC(=S)Nc2ccc3c4ccccc4c4nc(-c5c[nH]c6ccc(Br)cc56)[nH]c4c3c2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.O=C(O)c1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.[C-]#[N+]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.

What is the InChIKey of 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

The InChIKey is GRZLLLOFPKTQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BrN5O5S.C24H14BrN3O2.C23H14BrN3.C22H13N3/c45-21-5-14-36-32(15-21)35(20-46-36)42-49-40-29-4-2-1-3-26(29)27-10-6-22(16-33(27)41(40)50-42)47-44(56)48-23-7-11-28(34(17-23)43(53)54)39-30-12-8-24(51)18-37(30)55-38-19-25(52)9-13-31(38)39;25-13-6-8-20-17(10-13)19(11-26-20)23-27-21-16-4-2-1-3-14(16)15-7-5-12(24(29)30)9-18(15)22(21)28-23;24-13-9-10-15-14-5-1-2-7-17(14)21-22(18(15)11-13)27-23(26-21)19-12-25-20-8-4-3-6-16(19)20;1-23-15-8-6-7-14(13-15)22-24-20-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21(20)25-22/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-11,26H,(H,27,28)(H,29,30);1-12,25H,(H,26,27);2-13H,(H,24,25).

What are the key properties of 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole?

5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 2004.65 g/mol, XLogP of 30.22, 9 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;5-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 158348201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).