CID 140637801

C36H34IrN5O — CID 140637801

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)C=N1.[Ir+3]
InChIInChI=1S/C21H23N2.C15H11N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17-10-18(9-16-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h5-9,11-16H,1-4H3;2-6,8-10H,1H3;/q-1;-2;+3
InChIKeyQLVQJOOKZIUGQU-UHFFFAOYSA-N
MW744.92 g/mol
LogP8.78
Rot. Bonds5

About CID 140637801

CID 140637801 (PubChem CID 140637801) has the molecular formula C36H34IrN5O and a molecular weight of 744.92 g/mol.

Molecular Properties

Compound NameCID 140637801
PubChem CID140637801
Molecular FormulaC36H34IrN5O
Molecular Weight744.92 g/mol
Exact Mass745.24
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)C=N1.[Ir+3]
InChIInChI=1S/C21H23N2.C15H11N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17-10-18(9-16-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h5-9,11-16H,1-4H3;2-6,8-10H,1H3;/q-1;-2;+3
InChIKeyQLVQJOOKZIUGQU-UHFFFAOYSA-N
XLogP8.78
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 140637801 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 158857881
CID 158857881
CID 146934129
CID 146934129
CID 140637851
CID 140637851
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
CID 58471916
CID 58471916
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
CID 140637879
CID 140637879
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;bis(2-(3H-dibenzothiophen-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);1-methyl-2-phenylimidazole
CID 158771200
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
1-[[2,4-di(propan-2-yl)dibenzofuran-3-yl]methyl]-2-phenylimidazole;1-[[2,6-di(propan-2-yl)phenyl]methyl]-2-phenylimidazole;platinum(2+)
CID 171723096
CID 58750725
CID 58750725

Frequently Asked Questions

What is the IUPAC name of CID 140637801?
The IUPAC name of CID 140637801 (CID 140637801) is not available.
What is the SMILES notation for CID 140637801?
The canonical SMILES for CID 140637801 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N(c2[c-]ccc3c2oc2ccccc23)C=N1.[Ir+3].
What is the InChIKey of CID 140637801?
The InChIKey is QLVQJOOKZIUGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2.C15H11N3O.Ir/c1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-17-10-18(9-16-17)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h5-9,11-16H,1-4H3;2-6,8-10H,1H3;/q-1;-2;+3.
What are the key properties of CID 140637801?
CID 140637801 has a molecular weight of 744.92 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637801 is sourced from PubChem (CID 140637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).