CID 153418134

C37H26IrN2O2-2 — CID 153418134

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4oc5ccccc5c4cc23)c1.[Ir]
InChIInChI=1S/C24H14NO2.C13H12N.Ir/c1-14-9-10-25-20(11-14)17-7-4-6-16-19-12-18-15-5-2-3-8-21(15)26-22(18)13-23(19)27-24(16)17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-6,8-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3;1D3,2D3;
InChIKeyVTJIOGYJJZNLLQ-YQHFYRBDSA-N
MW731.90 g/mol
LogP9.82
Rot. Bonds5

About CID 153418134

CID 153418134 (PubChem CID 153418134) has the molecular formula C37H26IrN2O2-2 and a molecular weight of 731.90 g/mol.

Molecular Properties

Compound NameCID 153418134
PubChem CID153418134
Molecular FormulaC37H26IrN2O2-2
Molecular Weight731.90 g/mol
Exact Mass732.22
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4oc5ccccc5c4cc23)c1.[Ir]
InChIInChI=1S/C24H14NO2.C13H12N.Ir/c1-14-9-10-25-20(11-14)17-7-4-6-16-19-12-18-15-5-2-3-8-21(15)26-22(18)13-23(19)27-24(16)17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-6,8-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3;1D3,2D3;
InChIKeyVTJIOGYJJZNLLQ-YQHFYRBDSA-N
XLogP9.82
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 153418134 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153418134?
The IUPAC name of CID 153418134 (CID 153418134) is not available.
What is the SMILES notation for CID 153418134?
The canonical SMILES for CID 153418134 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4oc5ccccc5c4cc23)c1.[Ir].
What is the InChIKey of CID 153418134?
The InChIKey is VTJIOGYJJZNLLQ-YQHFYRBDSA-N. The full InChI is InChI=1S/C24H14NO2.C13H12N.Ir/c1-14-9-10-25-20(11-14)17-7-4-6-16-19-12-18-15-5-2-3-8-21(15)26-22(18)13-23(19)27-24(16)17;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-6,8-13H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3;1D3,2D3;.
What are the key properties of CID 153418134?
CID 153418134 has a molecular weight of 731.90 g/mol, XLogP of 9.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153418134 is sourced from PubChem (CID 153418134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).