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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole

C147H90Br4N20O9S2 — CID 162004126

About 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 162004126) has the molecular formula C147H90Br4N20O9S2 and a molecular weight of 2664.22 g/mol. Its IUPAC name is 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
• PubChem CID: 162004126
• Molecular Formula: C147H90Br4N20O9S2
• Molecular Weight: 2664.22 g/mol
• Exact Mass: 2658.34
• IUPAC Name: 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
• SMILES: Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(C(=O)O)cc3c2[nH]1.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.S=C(Nc1ccccc1)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.[C-]#[N+]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1
• InChI: InChI=1S/C44H26BrN5O5S.C30H20BrN5S.C25H16BrN3O2.C24H14BrN3O2.C24H14N4/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;31-17-10-13-26-23(14-17)25(16-32-26)29-35-27-22-9-5-4-8-20(22)21-12-11-19(15-24(21)28(27)36-29)34-30(37)33-18-6-2-1-3-7-18;1-12-21(17-4-2-3-5-20(17)27-12)24-28-22-18-10-13(25(30)31)6-8-15(18)16-9-7-14(26)11-19(16)23(22)29-24;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;1-25-14-10-11-21-19(12-14)20(13-26-21)24-27-22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)23(22)28-24/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-16,32H,(H,35,36)(H2,33,34,37);2-11,27H,1H3,(H,28,29)(H,30,31);1-11,26H,(H,27,28)(H,29,30);2-13,26H,(H,27,28)
• InChIKey: YSPGNATWSWPILS-UHFFFAOYSA-N
• XLogP: 39.29
• TPSA: 437.17 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2664.22
LogP ≤ 5	39.29
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	13

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 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?

The IUPAC name of 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (CID 162004126) is 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole.

What is the SMILES notation for 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?

The canonical SMILES for 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(C(=O)O)cc3c2[nH]1.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.S=C(Nc1ccccc1)Nc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.[C-]#[N+]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1.

What is the InChIKey of 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?

The InChIKey is YSPGNATWSWPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BrN5O5S.C30H20BrN5S.C25H16BrN3O2.C24H14BrN3O2.C24H14N4/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;31-17-10-13-26-23(14-17)25(16-32-26)29-35-27-22-9-5-4-8-20(22)21-12-11-19(15-24(21)28(27)36-29)34-30(37)33-18-6-2-1-3-7-18;1-12-21(17-4-2-3-5-20(17)27-12)24-28-22-18-10-13(25(30)31)6-8-15(18)16-9-7-14(26)11-19(16)23(22)29-24;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;1-25-14-10-11-21-19(12-14)20(13-26-21)24-27-22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)23(22)28-24/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-16,32H,(H,35,36)(H2,33,34,37);2-11,27H,1H3,(H,28,29)(H,30,31);1-11,26H,(H,27,28)(H,29,30);2-13,26H,(H,27,28).

What are the key properties of 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 2664.22 g/mol, XLogP of 39.29, 13 rotatable bonds, 18 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 162004126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).