CID 59359353

C29H22IrN3S- — CID 59359353

IUPAC—
SMILESCCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C29H22N3S.Ir/c1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;/h4-9,11-14,16-17H,3,15H2,1-2H3;/q-1;
InChIKeyZBMIUVPCUBZVKH-UHFFFAOYSA-N
MW636.80 g/mol
LogP7.53
Rot. Bonds3

About CID 59359353

CID 59359353 (PubChem CID 59359353) has the molecular formula C29H22IrN3S- and a molecular weight of 636.80 g/mol.

Molecular Properties

Compound NameCID 59359353
PubChem CID59359353
Molecular FormulaC29H22IrN3S-
Molecular Weight636.80 g/mol
Exact Mass637.12
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C29H22N3S.Ir/c1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;/h4-9,11-14,16-17H,3,15H2,1-2H3;/q-1;
InChIKeyZBMIUVPCUBZVKH-UHFFFAOYSA-N
XLogP7.53
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59359353 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 59359353?
The IUPAC name of CID 59359353 (CID 59359353) is not available.
What is the SMILES notation for CID 59359353?
The canonical SMILES for CID 59359353 is CCn1c2ccccc2c2cc(Cc3c[c-]c4c(c3)c3sc(C)cc3n3ccnc43)ccc21.[Ir].
What is the InChIKey of CID 59359353?
The InChIKey is ZBMIUVPCUBZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3S.Ir/c1-3-31-25-7-5-4-6-21(25)23-16-20(9-11-26(23)31)15-19-8-10-22-24(17-19)28-27(14-18(2)33-28)32-13-12-30-29(22)32;/h4-9,11-14,16-17H,3,15H2,1-2H3;/q-1;.
What are the key properties of CID 59359353?
CID 59359353 has a molecular weight of 636.80 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359353 is sourced from PubChem (CID 59359353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).