iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide

C43H37IrN7-6 — CID 155625565

IUPACiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N4.C13H11N3.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;2-6,8-10H,1H3;/q-4;-2;
InChIKeyWJNWZXMAXOHCFM-UHFFFAOYSA-N
MW844.04 g/mol
LogP9.51
Rot. Bonds8

About iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide (PubChem CID 155625565) has the molecular formula C43H37IrN7-6 and a molecular weight of 844.04 g/mol. Its IUPAC name is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide.

Molecular Properties

Compound Nameiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
PubChem CID155625565
Molecular FormulaC43H37IrN7-6
Molecular Weight844.04 g/mol
Exact Mass844.28
IUPAC Nameiridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H26N4.C13H11N3.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;2-6,8-10H,1H3;/q-4;-2;
InChIKeyWJNWZXMAXOHCFM-UHFFFAOYSA-N
XLogP9.51
TPSA32.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.04
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide with MolForge

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Related Compounds

iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
3-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625583
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155607516
bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide);platinum;bis(pyrido[2,3-b]indol-9-ide)
CID 176621912
tetrakis(8-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2,3-dimethylimidazo[1,2-a]pyrazine);1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;tetrakis(iridium);1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyridin-2-ide
CID 160979728
1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;bis(iridium);bis(1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);1-phenyl-3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-ide
CID 160590198
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
bis(1,2-dihydroimidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514234
CID 158175345
CID 158175345
3-(4-tert-butylbenzene-6-id-1-yl)-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-2-ide;tetrakis(iridium);1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide
CID 159417650
2-[3-[4-[4,5-dimethyl-3-(3H-pyridin-3-id-2-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-2H-imidazol-2-id-1-yl]-3H-pyridin-3-ide;tetrakis(iridium);tetrakis(1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide);2-[3-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-3H-pyridin-3-ide;1-(3H-pyridin-3-id-2-yl)-3-[4-[3-(3H-pyridin-3-id-2-yl)-2H-benzimidazol-2-id-1-yl]butyl]-2H-benzimidazol-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyridin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyridin-2-ide
CID 158092577

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?
The IUPAC name of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide (CID 155625565) is iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide.
What is the SMILES notation for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?
The canonical SMILES for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide is CN1[CH-]N(c2[c-]cccc2)c2ncccc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21.
What is the InChIKey of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?
The InChIKey is WJNWZXMAXOHCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4.C13H11N3.Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;2-6,8-10H,1H3;/q-4;-2;.
What are the key properties of iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide?
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide has a molecular weight of 844.04 g/mol, XLogP of 9.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide is sourced from PubChem (CID 155625565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).