CID 177270732

C38H23IrN5O-2 — CID 177270732

IUPAC—
SMILES[Ir].[c-]1ccc2c(oc3nc4c(ccc5ncn(-c6ccccc6)c54)cc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H15N4O.C11H8N.Ir/c1-2-7-18(8-3-1)31-16-29-23-13-12-17-15-21-19-9-6-10-20(22-11-4-5-14-28-22)26(19)32-27(21)30-24(17)25(23)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-9,11-16H;1-6,8-9H;/q2*-1;
InChIKeyLPCHRJJBGIFREF-UHFFFAOYSA-N
MW757.85 g/mol
LogP8.88
Rot. Bonds3

About CID 177270732

CID 177270732 (PubChem CID 177270732) has the molecular formula C38H23IrN5O-2 and a molecular weight of 757.85 g/mol.

Molecular Properties

Compound NameCID 177270732
PubChem CID177270732
Molecular FormulaC38H23IrN5O-2
Molecular Weight757.85 g/mol
Exact Mass758.15
IUPAC Name—
SMILES[Ir].[c-]1ccc2c(oc3nc4c(ccc5ncn(-c6ccccc6)c54)cc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C27H15N4O.C11H8N.Ir/c1-2-7-18(8-3-1)31-16-29-23-13-12-17-15-21-19-9-6-10-20(22-11-4-5-14-28-22)26(19)32-27(21)30-24(17)25(23)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-9,11-16H;1-6,8-9H;/q2*-1;
InChIKeyLPCHRJJBGIFREF-UHFFFAOYSA-N
XLogP8.88
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-methyl-8-(4-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164824741
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747
iridium;2-methyl-8-(1-phenylimidazo[4,5-b]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164825325
iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522979
iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164827363
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164826646
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828132
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041

Frequently Asked Questions

What is the IUPAC name of CID 177270732?
The IUPAC name of CID 177270732 (CID 177270732) is not available.
What is the SMILES notation for CID 177270732?
The canonical SMILES for CID 177270732 is [Ir].[c-]1ccc2c(oc3nc4c(ccc5ncn(-c6ccccc6)c54)cc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 177270732?
The InChIKey is LPCHRJJBGIFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N4O.C11H8N.Ir/c1-2-7-18(8-3-1)31-16-29-23-13-12-17-15-21-19-9-6-10-20(22-11-4-5-14-28-22)26(19)32-27(21)30-24(17)25(23)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-9,11-16H;1-6,8-9H;/q2*-1;.
What are the key properties of CID 177270732?
CID 177270732 has a molecular weight of 757.85 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177270732 is sourced from PubChem (CID 177270732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).