2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole

C83H54N12O3 — CID 158498029

IUPAC2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole
SMILESO=C(O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.Oc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1c[nH]c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c2c1
InChIInChI=1S/C22H14N2O2.C21H13N5.C21H14N2O.C19H13N3/c25-22(26)14-11-9-13(10-12-14)21-23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)24-21;1-2-8-16-12(5-1)15(11-24-16)21-25-19-13-6-3-9-22-17(13)18-14(20(19)26-21)7-4-10-23-18;24-14-7-5-6-13(12-14)21-22-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)23-21;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18-17(14)21-19(22-18)16-10-5-11-20-16/h1-12H,(H,23,24)(H,25,26);1-11,24H,(H,25,26);1-12,24H,(H,22,23);1-11,20H,(H,21,22)
InChIKeyHJNOHVBJQIBVMN-UHFFFAOYSA-N
MW1267.43 g/mol
LogP20.15
Rot. Bonds5

About 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole

2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole (PubChem CID 158498029) has the molecular formula C83H54N12O3 and a molecular weight of 1267.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole
PubChem CID158498029
Molecular FormulaC83H54N12O3
Molecular Weight1267.43 g/mol
Exact Mass1266.44
IUPAC Name2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole
SMILESO=C(O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.Oc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1c[nH]c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c2c1
InChIInChI=1S/C22H14N2O2.C21H13N5.C21H14N2O.C19H13N3/c25-22(26)14-11-9-13(10-12-14)21-23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)24-21;1-2-8-16-12(5-1)15(11-24-16)21-25-19-13-6-3-9-22-17(13)18-14(20(19)26-21)7-4-10-23-18;24-14-7-5-6-13(12-14)21-22-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)23-21;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18-17(14)21-19(22-18)16-10-5-11-20-16/h1-12H,(H,23,24)(H,25,26);1-11,24H,(H,25,26);1-12,24H,(H,22,23);1-11,20H,(H,21,22)
InChIKeyHJNOHVBJQIBVMN-UHFFFAOYSA-N
XLogP20.15
TPSA229.61 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.43
LogP ≤ 520.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole with MolForge

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Related Compounds

2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
CID 102197263
(Benzene-1,2-dicarboxylato)bis[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-yl)phenol]manganese(II)
CID 139070438
tetraoxidanium;dizinc;bis(5-carboxybenzene-1,3-dicarboxylate);bis(1H-imidazo[4,5-f][1,10]phenanthroline);dihydrate
CID 168302340
strontium bis(4-(1H-imidazo[4,5-f][1,10]phenanthroline-7,8-diium-2-yl)benzoate)
CID 168307387
Bis(mu-5-carboxybenzene-1,3-dicarboxylato-kappa^2^O^1^:O^1'^)bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N^7^,N^8^)nickel(II)] dihydrate
CID 168326370
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;7H-purin-6-amine
CID 117593085
2-[5-(4-tert-butylphenyl)-3-pyridinyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
CID 10203452
3-Cyclohexyl-17-(3-methylpyrazin-2-yl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 25270912
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid;bis(quinoxalino[2,3-f][1,10]phenanthroline);ruthenium
CID 58133355
3-Cyclohexyl-17-(4-methyl-2-pyridinyl)-13-(2-piperidin-1-ylethyl)-10,13,16,18-tetrazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664871
3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[1-methyl-2-[[1-methyl-2-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propylcarbamoyl]imidazol-4-yl]carbamoyl]imidazol-4-yl]-1,2-dihydrobenzo[e]indole-8-carboxamide
CID 60004750
4-[6-(4-hydroxyphenyl)-1H-benzimidazol-2-yl]-N-(1H-indol-6-yl)benzamide
CID 67686908

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole (CID 158498029) is 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole is O=C(O)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.Oc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1c[nH]c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.c1ccc2c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c[nH]c2c1.
What is the InChIKey of 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole?
The InChIKey is HJNOHVBJQIBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2.C21H13N5.C21H14N2O.C19H13N3/c25-22(26)14-11-9-13(10-12-14)21-23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)24-21;1-2-8-16-12(5-1)15(11-24-16)21-25-19-13-6-3-9-22-17(13)18-14(20(19)26-21)7-4-10-23-18;24-14-7-5-6-13(12-14)21-22-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)23-21;1-3-8-14-12(6-1)13-7-2-4-9-15(13)18-17(14)21-19(22-18)16-10-5-11-20-16/h1-12H,(H,23,24)(H,25,26);1-11,24H,(H,25,26);1-12,24H,(H,22,23);1-11,20H,(H,21,22).
What are the key properties of 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole?
2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole has a molecular weight of 1267.43 g/mol, XLogP of 20.15, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;4-(1H-phenanthro[9,10-d]imidazol-2-yl)benzoic acid;3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenol;2-(1H-pyrrol-2-yl)-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 158498029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).