CID 140820138

C39H39IrN3-2 — CID 140820138

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3c(cnc2c2[c-]cccc12)C(C)(C)CC3(C)C.[Ir]
InChIInChI=1S/C21H22N.C18H17N2.Ir/c1-13-10-16-18-17(20(2,3)12-21(18,4)5)11-22-19(16)15-9-7-6-8-14(13)15;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-8,10-11H,12H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyGCDRHSBSHBYOKZ-UHFFFAOYSA-N
MW741.98 g/mol
LogP9.72
Rot. Bonds2

About CID 140820138

CID 140820138 (PubChem CID 140820138) has the molecular formula C39H39IrN3-2 and a molecular weight of 741.98 g/mol.

Molecular Properties

Compound NameCID 140820138
PubChem CID140820138
Molecular FormulaC39H39IrN3-2
Molecular Weight741.98 g/mol
Exact Mass742.28
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3c(cnc2c2[c-]cccc12)C(C)(C)CC3(C)C.[Ir]
InChIInChI=1S/C21H22N.C18H17N2.Ir/c1-13-10-16-18-17(20(2,3)12-21(18,4)5)11-22-19(16)15-9-7-6-8-14(13)15;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-8,10-11H,12H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyGCDRHSBSHBYOKZ-UHFFFAOYSA-N
XLogP9.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 140820138 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

iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-(2,6-dimethyl-4-phenoxyphenyl)-2-phenylimidazole;iridium
CID 58947249
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263
CID 59359211
CID 59359211
iridium;1-naphthalen-1-yl-2-phenylimidazole
CID 58113418
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
CID 58947408
1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium;2-phenylquinoline
CID 140663295
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288
3-fluoro-6-(2,4,6-trimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 140604474
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936

Frequently Asked Questions

What is the IUPAC name of CID 140820138?
The IUPAC name of CID 140820138 (CID 140820138) is not available.
What is the SMILES notation for CID 140820138?
The canonical SMILES for CID 140820138 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc2c3c(cnc2c2[c-]cccc12)C(C)(C)CC3(C)C.[Ir].
What is the InChIKey of CID 140820138?
The InChIKey is GCDRHSBSHBYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C18H17N2.Ir/c1-13-10-16-18-17(20(2,3)12-21(18,4)5)11-22-19(16)15-9-7-6-8-14(13)15;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-8,10-11H,12H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 140820138?
CID 140820138 has a molecular weight of 741.98 g/mol, XLogP of 9.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140820138 is sourced from PubChem (CID 140820138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).