CID 140756437

C31H36IrN2-2 — CID 140756437

IUPAC—
SMILESCN1[CH-]N(c2[c-]cc3c(c2)C2(C)CCC3(C)CC2)c2cc3c(cc21)C1CC2CC(C1)CC3C2.[Ir]
InChIInChI=1S/C31H36N2.Ir/c1-30-6-8-31(2,9-7-30)27-15-23(4-5-26(27)30)33-18-32(3)28-16-24-21-11-19-10-20(12-21)14-22(13-19)25(24)17-29(28)33;/h5,15-22H,6-14H2,1-3H3;/q-2;
InChIKeyVOKIJAHUUXMTAN-UHFFFAOYSA-N
MW628.86 g/mol
LogP7.69
Rot. Bonds1

About CID 140756437

CID 140756437 (PubChem CID 140756437) has the molecular formula C31H36IrN2-2 and a molecular weight of 628.86 g/mol.

Molecular Properties

Compound NameCID 140756437
PubChem CID140756437
Molecular FormulaC31H36IrN2-2
Molecular Weight628.86 g/mol
Exact Mass629.25
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cc3c(c2)C2(C)CCC3(C)CC2)c2cc3c(cc21)C1CC2CC(C1)CC3C2.[Ir]
InChIInChI=1S/C31H36N2.Ir/c1-30-6-8-31(2,9-7-30)27-15-23(4-5-26(27)30)33-18-32(3)28-16-24-21-11-19-10-20(12-21)14-22(13-19)25(24)17-29(28)33;/h5,15-22H,6-14H2,1-3H3;/q-2;
InChIKeyVOKIJAHUUXMTAN-UHFFFAOYSA-N
XLogP7.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 140756437 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 140756361
CID 140756361
5-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-4-azatetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene
CID 118232112
CID 140677099
CID 140677099
3-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f]benzimidazole;3-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-1,5,5,8,8-pentamethyl-6,7-dihydro-2H-benzo[f]benzimidazol-2-ide;iridium(3+)
CID 140789936
CID 140756488
CID 140756488
osmium;1,5,6-trimethyl-3-phenyl-2H-benzimidazol-2-ide;bis(tri(propan-2-yl)phosphanium)
CID 147264576
1,5-dimethyl-3-[3-[3-(3,4,4-trimethyl-2H-quinazolin-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-pyrrolo[2,3-f]benzimidazol-2-ide;platinum(4+)
CID 164705316
magnesium;1,1,4,4,7-pentamethyl-3,6-dihydro-2H-naphthalen-6-ide;bromide
CID 20707165
chlorocopper;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
CID 58544736
1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide;iridium
CID 58766133
iridium;1,5,5,8,8-pentamethyl-3-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)-6,7-dihydro-2H-benzo[f]benzimidazol-2-ylium
CID 58983508
7-chloro-11-phenyl-11-azahexacyclo[15.3.1.115,19.02,14.04,12.05,10]docosa-2(14),3,5(10),6,8,12-hexaene
CID 163569616

Frequently Asked Questions

What is the IUPAC name of CID 140756437?
The IUPAC name of CID 140756437 (CID 140756437) is not available.
What is the SMILES notation for CID 140756437?
The canonical SMILES for CID 140756437 is CN1[CH-]N(c2[c-]cc3c(c2)C2(C)CCC3(C)CC2)c2cc3c(cc21)C1CC2CC(C1)CC3C2.[Ir].
What is the InChIKey of CID 140756437?
The InChIKey is VOKIJAHUUXMTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2.Ir/c1-30-6-8-31(2,9-7-30)27-15-23(4-5-26(27)30)33-18-32(3)28-16-24-21-11-19-10-20(12-21)14-22(13-19)25(24)17-29(28)33;/h5,15-22H,6-14H2,1-3H3;/q-2;.
What are the key properties of CID 140756437?
CID 140756437 has a molecular weight of 628.86 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756437 is sourced from PubChem (CID 140756437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).