3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline

C67H61Ir3N4O4-3 — CID 157361435

IUPAC3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H19N2.C17H14N.C16H12N.2C5H8O2.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;2*1-4(6)3-5(2)7;;;/h4-9,11-14H,1-3H3;3-4,6-11H,1-2H3;2-7,9-11H,1H3;2*3,6H,1-2H3;;;/q3*-1;;;;;
InChIKeyIUPKWHDGCXNJOH-UHFFFAOYSA-N
MW1562.90 g/mol
LogP16.43
Rot. Bonds5

About 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline

3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline (PubChem CID 157361435) has the molecular formula C67H61Ir3N4O4-3 and a molecular weight of 1562.90 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
PubChem CID157361435
Molecular FormulaC67H61Ir3N4O4-3
Molecular Weight1562.90 g/mol
Exact Mass1564.36
IUPAC Name3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H19N2.C17H14N.C16H12N.2C5H8O2.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;2*1-4(6)3-5(2)7;;;/h4-9,11-14H,1-3H3;3-4,6-11H,1-2H3;2-7,9-11H,1H3;2*3,6H,1-2H3;;;/q3*-1;;;;;
InChIKeyIUPKWHDGCXNJOH-UHFFFAOYSA-N
XLogP16.43
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001562.90
LogP ≤ 516.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;4-methyl-2-(2H-naphthalen-2-id-1-yl)quinoline;3-methyl-2-phenyl-2H-quinolin-1-ide;1-phenyl-3-[9-(1-phenylisoquinolin-3-yl)fluoren-9-yl]isoquinoline;bis(platinum(2+));2-[8-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-naphthalen-1-id-2-yl]pyridine
CID 162035878
CID 162103608
CID 162103608
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline
CID 159851490
CID 161414158
CID 161414158
10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
CID 161247551
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-methylbenzene-6-id-1-yl)-6,7-di(pyrrol-1-yl)quinoline
CID 59288772
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 160881462
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158797157
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 160614248

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline?
The IUPAC name of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline (CID 157361435) is 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline?
The canonical SMILES for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.Cc1cc[c-]c(-c2ccc3ccc(C)cc3n2)c1.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].[Ir].[Ir].
What is the InChIKey of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline?
The InChIKey is IUPKWHDGCXNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2.C17H14N.C16H12N.2C5H8O2.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-12-4-3-5-15(10-12)16-9-8-14-7-6-13(2)11-17(14)18-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;2*1-4(6)3-5(2)7;;;/h4-9,11-14H,1-3H3;3-4,6-11H,1-2H3;2-7,9-11H,1H3;2*3,6H,1-2H3;;;/q3*-1;;;;;.
What are the key properties of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline?
3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline has a molecular weight of 1562.90 g/mol, XLogP of 16.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline is sourced from PubChem (CID 157361435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).