CID 168782413

C49H42BIrN5+ — CID 168782413

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[c-]1ccccc1-n1[c-][n+]2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C27H17N2.C22H25BN3.Ir/c1-2-10-20(11-3-1)28-18-27-25-16-7-6-14-23(25)21-12-4-5-13-22(21)24-15-8-9-17-26(24)29(27)19-28;1-15(2)17-10-8-11-18(16(3)4)21(17)23-25(5)20-12-7-6-9-19(20)22-24-13-14-26(22)23;/h1-10,12-18H;6-8,10-16H,1-5H3;/q2*-1;+3
InChIKeyIGOFIANPYKGPFY-UHFFFAOYSA-N
MW903.94 g/mol
LogP9.96
Rot. Bonds4

About CID 168782413

CID 168782413 (PubChem CID 168782413) has the molecular formula C49H42BIrN5+ and a molecular weight of 903.94 g/mol.

Molecular Properties

Compound NameCID 168782413
PubChem CID168782413
Molecular FormulaC49H42BIrN5+
Molecular Weight903.94 g/mol
Exact Mass904.32
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[c-]1ccccc1-n1[c-][n+]2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C27H17N2.C22H25BN3.Ir/c1-2-10-20(11-3-1)28-18-27-25-16-7-6-14-23(25)21-12-4-5-13-22(21)24-15-8-9-17-26(24)29(27)19-28;1-15(2)17-10-8-11-18(16(3)4)21(17)23-25(5)20-12-7-6-9-19(20)22-24-13-14-26(22)23;/h1-10,12-18H;6-8,10-16H,1-5H3;/q2*-1;+3
InChIKeyIGOFIANPYKGPFY-UHFFFAOYSA-N
XLogP9.96
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.94
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164734072
CID 164734072
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 162493991
2-(2,6-dimethylphenyl)-3-(4,5-dimethyl-2-pyridinyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;5-(2,6-dimethylphenyl)-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;iridium
CID 156622786
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
5-[2,6-di(propan-2-yl)phenyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162494067
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 156623127
2-[2,6-di(propan-2-yl)phenyl]-1,3,4-trimethyl-1,3,2-benzodiazaborole
CID 166020394
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
5-(2,6-diphenylphenyl)-9-[[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-1H-imidazol-5-yl]methyl]-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 158252025
5-[2,6-di(propan-2-yl)phenyl]-1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium);7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;9-methyl-7-phenyl-8H-purin-8-ide;tris(1-phenyl-3-phenyl-2H-benzimidazol-2-ide);1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
CID 158954439
iridium(3+);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;3-phenyl-1-phenyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-benzimidazol-3-ium-2-ide
CID 176585770

Frequently Asked Questions

What is the IUPAC name of CID 168782413?
The IUPAC name of CID 168782413 (CID 168782413) is not available.
What is the SMILES notation for CID 168782413?
The canonical SMILES for CID 168782413 is CC(C)c1cccc(C(C)C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].[c-]1ccccc1-n1[c-][n+]2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.
What is the InChIKey of CID 168782413?
The InChIKey is IGOFIANPYKGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N2.C22H25BN3.Ir/c1-2-10-20(11-3-1)28-18-27-25-16-7-6-14-23(25)21-12-4-5-13-22(21)24-15-8-9-17-26(24)29(27)19-28;1-15(2)17-10-8-11-18(16(3)4)21(17)23-25(5)20-12-7-6-9-19(20)22-24-13-14-26(22)23;/h1-10,12-18H;6-8,10-16H,1-5H3;/q2*-1;+3.
What are the key properties of CID 168782413?
CID 168782413 has a molecular weight of 903.94 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782413 is sourced from PubChem (CID 168782413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).