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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole

C120H78Br3N15O7S — CID 158835777

IUPAC2-(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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
SMILESC/C=C\C.Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[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.[C-]#[N+]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C44H26BrN5O5S.C24H14BrN3O2.C24H16BrN3.C24H14N4.C4H8/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;1-13-21(18-8-4-5-9-20(18)26-13)24-27-22-17-7-3-2-6-15(17)16-11-10-14(25)12-19(16)23(22)28-24;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;1-3-4-2/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-11,26H,(H,27,28)(H,29,30);2-12,26H,1H3,(H,27,28);2-13,26H,(H,27,28);3-4H,1-2H3/b;;;;4-3-
InChIKeyIXPRCDRRRRISIQ-VDVVRTPRSA-N
MW2113.82 g/mol
LogP32.59
Rot. Bonds9

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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 158835777) has the molecular formula C120H78Br3N15O7S and a molecular weight of 2113.82 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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
PubChem CID158835777
Molecular FormulaC120H78Br3N15O7S
Molecular Weight2113.82 g/mol
Exact Mass2109.35
IUPAC Name2-(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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
SMILESC/C=C\C.Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[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.[C-]#[N+]c1ccc2[nH]cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2c1
InChIInChI=1S/C44H26BrN5O5S.C24H14BrN3O2.C24H16BrN3.C24H14N4.C4H8/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;1-13-21(18-8-4-5-9-20(18)26-13)24-27-22-17-7-3-2-6-15(17)16-11-10-14(25)12-19(16)23(22)28-24;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;1-3-4-2/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-11,26H,(H,27,28)(H,29,30);2-12,26H,1H3,(H,27,28);2-13,26H,(H,27,28);3-4H,1-2H3/b;;;;4-3-
InChIKeyIXPRCDRRRRISIQ-VDVVRTPRSA-N
XLogP32.59
TPSA331.34 Ų
H-Bond Donors13
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002113.82
LogP ≤ 532.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze 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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole with MolForge

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Related Compounds

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
CID 136014617
5-bromo-2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;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-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
CID 157701040
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
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-[[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-5-yl]carbamoyl]benzoic acid;2-(3-isocyanophenyl)-1H-phenanthro[9,10-d]imidazole
CID 158650826
3-[4,5-bis(3-iodophenyl)-1H-imidazol-2-yl]-1H-indole;4-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]benzoic acid;4-[5-(4-bromophenyl)-4-phenyl-1H-imidazol-2-yl]phenol;4-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]phenol;3-(4-naphthalen-2-yl-5-phenyl-1H-imidazol-2-yl)-1H-indole
CID 158969943
5-bromo-2-(5-bromo-1H-indol-3-yl)-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-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid;2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-5-carboxylic acid
CID 159233569
5-bromo-2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole-6-carboxylic acid;1-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-yl]-3-phenylthiourea;6-bromo-2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole
CID 159543703
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;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole
CID 160018343
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

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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole (CID 158835777) 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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is C/C=C\C.Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[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.[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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is IXPRCDRRRRISIQ-VDVVRTPRSA-N. The full InChI is InChI=1S/C44H26BrN5O5S.C24H14BrN3O2.C24H16BrN3.C24H14N4.C4H8/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;1-13-21(18-8-4-5-9-20(18)26-13)24-27-22-17-7-3-2-6-15(17)16-11-10-14(25)12-19(16)23(22)28-24;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;1-3-4-2/h1-20,46,51H,(H,49,50)(H,53,54)(H2,47,48,56);1-11,26H,(H,27,28)(H,29,30);2-12,26H,1H3,(H,27,28);2-13,26H,(H,27,28);3-4H,1-2H3/b;;;;4-3-.
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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 2113.82 g/mol, XLogP of 32.59, 9 rotatable bonds, 13 hydrogen bond donors, and 10 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;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;(Z)-but-2-ene;2-(5-isocyano-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 158835777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).