CID 164734290

C41H31IrN3-2 — CID 164734290

IUPAC—
SMILESCC1(C)c2ccccc2C2(C)c3c(cccc31)-c1ccc[c-]c1-c1nc3ccccc3n12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H23N2.C11H8N.Ir/c1-29(2)22-14-6-7-15-23(22)30(3)27-20(13-10-16-24(27)29)19-11-4-5-12-21(19)28-31-25-17-8-9-18-26(25)32(28)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeySKAOILOIKKXSHF-UHFFFAOYSA-N
MW757.94 g/mol
LogP9.48
Rot. Bonds1

About CID 164734290

CID 164734290 (PubChem CID 164734290) has the molecular formula C41H31IrN3-2 and a molecular weight of 757.94 g/mol.

Molecular Properties

Compound NameCID 164734290
PubChem CID164734290
Molecular FormulaC41H31IrN3-2
Molecular Weight757.94 g/mol
Exact Mass758.22
IUPAC Name—
SMILESCC1(C)c2ccccc2C2(C)c3c(cccc31)-c1ccc[c-]c1-c1nc3ccccc3n12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H23N2.C11H8N.Ir/c1-29(2)22-14-6-7-15-23(22)30(3)27-20(13-10-16-24(27)29)19-11-4-5-12-21(19)28-31-25-17-8-9-18-26(25)32(28)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeySKAOILOIKKXSHF-UHFFFAOYSA-N
XLogP9.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 59.48
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 164734122
CID 164734122
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CID 59865388
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
iridium;2-phenylpyridine;2-(9,9,10,10-tetramethyl-6-propan-2-yl-2H-anthracen-2-id-1-yl)pyridine
CID 171590611
2-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]benzene-6-id-1-yl]pyridine);bis(2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]pyridine);pentakis(iridium);tris(2-methyl-6-phenylpyridine);bis(2-phenylpyridine)
CID 157452310
6-bromo-5,5-dimethyl-9H-indeno[1,2-b]pyridin-9-ide;iridium;2-phenylpyridine
CID 59757340
iridium;4-methyl-2-(9,9,10,10-tetramethyl-2H-anthracen-2-id-1-yl)pyridine;2-phenylpyrazine
CID 171590614
CID 177271340
CID 177271340
CID 177271331
CID 177271331
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065

Frequently Asked Questions

What is the IUPAC name of CID 164734290?
The IUPAC name of CID 164734290 (CID 164734290) is not available.
What is the SMILES notation for CID 164734290?
The canonical SMILES for CID 164734290 is CC1(C)c2ccccc2C2(C)c3c(cccc31)-c1ccc[c-]c1-c1nc3ccccc3n12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164734290?
The InChIKey is SKAOILOIKKXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2.C11H8N.Ir/c1-29(2)22-14-6-7-15-23(22)30(3)27-20(13-10-16-24(27)29)19-11-4-5-12-21(19)28-31-25-17-8-9-18-26(25)32(28)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-11,13-18H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164734290?
CID 164734290 has a molecular weight of 757.94 g/mol, XLogP of 9.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734290 is sourced from PubChem (CID 164734290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).