CID 169309364

C39H26IrN6O-2 — CID 169309364

IUPAC—
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1cc3c(cc12)c1nc2ccc[c-]c2n1c1nc2ccccc2n31.[Ir]
InChIInChI=1S/C26H14N5O.C13H12N.Ir/c1-14-10-11-15-16-12-17-22(13-23(16)32-25(15)27-14)30-20-8-4-3-7-19(20)29-26(30)31-21-9-5-2-6-18(21)28-24(17)31;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-8,10-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyUHLVECQJQDSQOC-UHFFFAOYSA-N
MW786.90 g/mol
LogP9.01
Rot. Bonds1

About CID 169309364

CID 169309364 (PubChem CID 169309364) has the molecular formula C39H26IrN6O-2 and a molecular weight of 786.90 g/mol.

Molecular Properties

Compound NameCID 169309364
PubChem CID169309364
Molecular FormulaC39H26IrN6O-2
Molecular Weight786.90 g/mol
Exact Mass787.18
IUPAC Name—
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1cc3c(cc12)c1nc2ccc[c-]c2n1c1nc2ccccc2n31.[Ir]
InChIInChI=1S/C26H14N5O.C13H12N.Ir/c1-14-10-11-15-16-12-17-22(13-23(16)32-25(15)27-14)30-20-8-4-3-7-19(20)29-26(30)31-21-9-5-2-6-18(21)28-24(17)31;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-8,10-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyUHLVECQJQDSQOC-UHFFFAOYSA-N
XLogP9.01
TPSA73.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.90
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 169309459
CID 169309459
CID 169309312
CID 169309312
6-(1-tert-butylbenzimidazol-2-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156672335
CID 169309441
CID 169309441
iridium;2-methyl-6-[1-(2-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671887
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156671357
CID 176752931
CID 176752931
[4-tert-butyl-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]-trimethylsilane;1-(1,1-dideuterio-2-methylpropyl)-2-phenylbenzimidazole;iridium
CID 170531721
1-(2,6-dimethyl-4-phenylphenyl)-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]germane
CID 170532029
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[5-methyl-4-(6-methylquinolin-5-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778959
CID 162074991
CID 162074991
8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156668949

Frequently Asked Questions

What is the IUPAC name of CID 169309364?
The IUPAC name of CID 169309364 (CID 169309364) is not available.
What is the SMILES notation for CID 169309364?
The canonical SMILES for CID 169309364 is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1ccc2c(n1)oc1cc3c(cc12)c1nc2ccc[c-]c2n1c1nc2ccccc2n31.[Ir].
What is the InChIKey of CID 169309364?
The InChIKey is UHLVECQJQDSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N5O.C13H12N.Ir/c1-14-10-11-15-16-12-17-22(13-23(16)32-25(15)27-14)30-20-8-4-3-7-19(20)29-26(30)31-21-9-5-2-6-18(21)28-24(17)31;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-8,10-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 169309364?
CID 169309364 has a molecular weight of 786.90 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309364 is sourced from PubChem (CID 169309364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).