CID 177271340

C34H21IrN3-2 — CID 177271340

IUPAC—
SMILES[Ir].[c-]1cccc2c1-c1ncccc1-n1c3ccccc3c3cccc-2c31.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H13N2.C11H8N.Ir/c1-2-9-17-15(7-1)18-10-5-11-19-16-8-3-4-12-20(16)25(23(18)19)21-13-6-14-24-22(17)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-14H;1-6,8-9H;/q2*-1;
InChIKeyJSHQTZMPGFAONW-UHFFFAOYSA-N
MW663.78 g/mol
LogP8.17
Rot. Bonds1

About CID 177271340

CID 177271340 (PubChem CID 177271340) has the molecular formula C34H21IrN3-2 and a molecular weight of 663.78 g/mol.

Molecular Properties

Compound NameCID 177271340
PubChem CID177271340
Molecular FormulaC34H21IrN3-2
Molecular Weight663.78 g/mol
Exact Mass664.14
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1-c1ncccc1-n1c3ccccc3c3cccc-2c31.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H13N2.C11H8N.Ir/c1-2-9-17-15(7-1)18-10-5-11-19-16-8-3-4-12-20(16)25(23(18)19)21-13-6-14-24-22(17)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-14H;1-6,8-9H;/q2*-1;
InChIKeyJSHQTZMPGFAONW-UHFFFAOYSA-N
XLogP8.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 177271331
CID 177271331
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
CID 161087600
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium;2-phenylpyridine
CID 168822046
CID 164734122
CID 164734122
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512

Frequently Asked Questions

What is the IUPAC name of CID 177271340?
The IUPAC name of CID 177271340 (CID 177271340) is not available.
What is the SMILES notation for CID 177271340?
The canonical SMILES for CID 177271340 is [Ir].[c-]1cccc2c1-c1ncccc1-n1c3ccccc3c3cccc-2c31.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 177271340?
The InChIKey is JSHQTZMPGFAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N2.C11H8N.Ir/c1-2-9-17-15(7-1)18-10-5-11-19-16-8-3-4-12-20(16)25(23(18)19)21-13-6-14-24-22(17)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-14H;1-6,8-9H;/q2*-1;.
What are the key properties of CID 177271340?
CID 177271340 has a molecular weight of 663.78 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177271340 is sourced from PubChem (CID 177271340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).