CID 164796161

C38H24IrN4+ — CID 164796161

IUPAC—
SMILES[Ir+3].[c-]1cc2c3cccc4c5ccccc5n(c2cc1-n1[c-][n+](-c2ccccc2)cc1)c43.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H16N3.C11H8N.Ir/c1-2-7-19(8-3-1)28-15-16-29(18-28)20-13-14-22-24-11-6-10-23-21-9-4-5-12-25(21)30(27(23)24)26(22)17-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-17H;1-6,8-9H;/q2*-1;+3
InChIKeyRIYSPHCPSZVHCG-UHFFFAOYSA-N
MW728.86 g/mol
LogP8.05
Rot. Bonds3

About CID 164796161

CID 164796161 (PubChem CID 164796161) has the molecular formula C38H24IrN4+ and a molecular weight of 728.86 g/mol.

Molecular Properties

Compound NameCID 164796161
PubChem CID164796161
Molecular FormulaC38H24IrN4+
Molecular Weight728.86 g/mol
Exact Mass729.16
IUPAC Name—
SMILES[Ir+3].[c-]1cc2c3cccc4c5ccccc5n(c2cc1-n1[c-][n+](-c2ccccc2)cc1)c43.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H16N3.C11H8N.Ir/c1-2-7-19(8-3-1)28-15-16-29(18-28)20-13-14-22-24-11-6-10-23-21-9-4-5-12-25(21)30(27(23)24)26(22)17-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-17H;1-6,8-9H;/q2*-1;+3
InChIKeyRIYSPHCPSZVHCG-UHFFFAOYSA-N
XLogP8.05
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 164796133
CID 164796133
CID 164795877
CID 164795877
CID 164796124
CID 164796124
CID 164803445
CID 164803445
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
CID 161087600
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137
CID 164795893
CID 164795893
CID 164796179
CID 164796179
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497
CID 164796105
CID 164796105
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
CID 164803437
CID 164803437

Frequently Asked Questions

What is the IUPAC name of CID 164796161?
The IUPAC name of CID 164796161 (CID 164796161) is not available.
What is the SMILES notation for CID 164796161?
The canonical SMILES for CID 164796161 is [Ir+3].[c-]1cc2c3cccc4c5ccccc5n(c2cc1-n1[c-][n+](-c2ccccc2)cc1)c43.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164796161?
The InChIKey is RIYSPHCPSZVHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N3.C11H8N.Ir/c1-2-7-19(8-3-1)28-15-16-29(18-28)20-13-14-22-24-11-6-10-23-21-9-4-5-12-25(21)30(27(23)24)26(22)17-20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12,14-17H;1-6,8-9H;/q2*-1;+3.
What are the key properties of CID 164796161?
CID 164796161 has a molecular weight of 728.86 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796161 is sourced from PubChem (CID 164796161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).