CID 164734072

C40H35BIrN5 — CID 164734072

IUPAC—
SMILESCC1(C)c2ccccc2N2[CH-]N(c3[c-]cccc3)c3cccc1c32.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3]
InChIInChI=1S/C22H18N2.C18H17BN3.Ir/c1-22(2)17-11-6-7-13-19(17)24-15-23(16-9-4-3-5-10-16)20-14-8-12-18(22)21(20)24;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h3-9,11-15H,1-2H3;4-8,10-12H,1-3H3;/q-2;-1;+3
InChIKeyFCPWLFUEZZOEMR-UHFFFAOYSA-N
MW788.78 g/mol
LogP8.19
Rot. Bonds2

About CID 164734072

CID 164734072 (PubChem CID 164734072) has the molecular formula C40H35BIrN5 and a molecular weight of 788.78 g/mol.

Molecular Properties

Compound NameCID 164734072
PubChem CID164734072
Molecular FormulaC40H35BIrN5
Molecular Weight788.78 g/mol
Exact Mass789.26
IUPAC Name—
SMILESCC1(C)c2ccccc2N2[CH-]N(c3[c-]cccc3)c3cccc1c32.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3]
InChIInChI=1S/C22H18N2.C18H17BN3.Ir/c1-22(2)17-11-6-7-13-19(17)24-15-23(16-9-4-3-5-10-16)20-14-8-12-18(22)21(20)24;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h3-9,11-15H,1-2H3;4-8,10-12H,1-3H3;/q-2;-1;+3
InChIKeyFCPWLFUEZZOEMR-UHFFFAOYSA-N
XLogP8.19
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
CID 168782413
CID 168782413
CID 162494045
CID 162494045
CID 158175345
CID 158175345
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 140736391
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
1,4-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium
CID 140837724
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
CID 58471916
CID 58471916

Frequently Asked Questions

What is the IUPAC name of CID 164734072?
The IUPAC name of CID 164734072 (CID 164734072) is not available.
What is the SMILES notation for CID 164734072?
The canonical SMILES for CID 164734072 is CC1(C)c2ccccc2N2[CH-]N(c3[c-]cccc3)c3cccc1c32.Cc1cccc(C)c1B1N(C)c2ccc[c-]c2-c2nccn21.[Ir+3].
What is the InChIKey of CID 164734072?
The InChIKey is FCPWLFUEZZOEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2.C18H17BN3.Ir/c1-22(2)17-11-6-7-13-19(17)24-15-23(16-9-4-3-5-10-16)20-14-8-12-18(22)21(20)24;1-13-7-6-8-14(2)17(13)19-21(3)16-10-5-4-9-15(16)18-20-11-12-22(18)19;/h3-9,11-15H,1-2H3;4-8,10-12H,1-3H3;/q-2;-1;+3.
What are the key properties of CID 164734072?
CID 164734072 has a molecular weight of 788.78 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734072 is sourced from PubChem (CID 164734072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).