CID 176814972

C54H47IrN3O-2 — CID 176814972

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C29H22NO.C25H25N2.Ir/c1-17(2)24-14-27(30-16-18(24)3)23-10-6-9-22-26-13-20-12-11-19-7-4-5-8-21(19)25(20)15-28(26)31-29(22)23;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h4-9,11-17H,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,17D;;
InChIKeyQHPPQIQLWJAHNW-OGIROLJFSA-N
MW950.23 g/mol
LogP14.92
Rot. Bonds7

About CID 176814972

CID 176814972 (PubChem CID 176814972) has the molecular formula C54H47IrN3O-2 and a molecular weight of 950.23 g/mol.

Molecular Properties

Compound NameCID 176814972
PubChem CID176814972
Molecular FormulaC54H47IrN3O-2
Molecular Weight950.23 g/mol
Exact Mass950.36
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C29H22NO.C25H25N2.Ir/c1-17(2)24-14-27(30-16-18(24)3)23-10-6-9-22-26-13-20-12-11-19-7-4-5-8-21(19)25(20)15-28(26)31-29(22)23;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h4-9,11-17H,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,17D;;
InChIKeyQHPPQIQLWJAHNW-OGIROLJFSA-N
XLogP14.92
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.23
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 176814972 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176814998
CID 176814998
CID 176814932
CID 176814932
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076077
CID 176814873
CID 176814873
CID 176814788
CID 176814788
CID 156659672
CID 156659672
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
CID 176814768
CID 176814768
CID 156658638
CID 156658638
CID 171461561
CID 171461561
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015

Frequently Asked Questions

What is the IUPAC name of CID 176814972?
The IUPAC name of CID 176814972 (CID 176814972) is not available.
What is the SMILES notation for CID 176814972?
The canonical SMILES for CID 176814972 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])(C)C.[Ir].
What is the InChIKey of CID 176814972?
The InChIKey is QHPPQIQLWJAHNW-OGIROLJFSA-N. The full InChI is InChI=1S/C29H22NO.C25H25N2.Ir/c1-17(2)24-14-27(30-16-18(24)3)23-10-6-9-22-26-13-20-12-11-19-7-4-5-8-21(19)25(20)15-28(26)31-29(22)23;1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;/h4-9,11-17H,1-3H3;5-11,13-18H,1-4H3;/q2*-1;/i3D3,17D;;.
What are the key properties of CID 176814972?
CID 176814972 has a molecular weight of 950.23 g/mol, XLogP of 14.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814972 is sourced from PubChem (CID 176814972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).