CID 59359387

C33H22IrN3S- — CID 59359387

IUPAC—
SMILESCc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.[Ir]
InChIInChI=1S/C33H22N3S.Ir/c1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;/h3-10,12-19H,1-2H3;/q-1;
InChIKeyMVASUJSTFTXZOC-UHFFFAOYSA-N
MW684.84 g/mol
LogP8.88
Rot. Bonds2

About CID 59359387

CID 59359387 (PubChem CID 59359387) has the molecular formula C33H22IrN3S- and a molecular weight of 684.84 g/mol.

Molecular Properties

Compound NameCID 59359387
PubChem CID59359387
Molecular FormulaC33H22IrN3S-
Molecular Weight684.84 g/mol
Exact Mass685.12
IUPAC Name—
SMILESCc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.[Ir]
InChIInChI=1S/C33H22N3S.Ir/c1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;/h3-10,12-19H,1-2H3;/q-1;
InChIKeyMVASUJSTFTXZOC-UHFFFAOYSA-N
XLogP8.88
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59359387 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 59359387?
The IUPAC name of CID 59359387 (CID 59359387) is not available.
What is the SMILES notation for CID 59359387?
The canonical SMILES for CID 59359387 is Cc1ccc2c(c1)c1cc(-c3cn4c5cc(C)sc5c5ccc[c-]c5c4n3)ccc1n2-c1ccccc1.[Ir].
What is the InChIKey of CID 59359387?
The InChIKey is MVASUJSTFTXZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3S.Ir/c1-20-12-14-29-26(16-20)27-18-22(13-15-30(27)36(29)23-8-4-3-5-9-23)28-19-35-31-17-21(2)37-32(31)24-10-6-7-11-25(24)33(35)34-28;/h3-10,12-19H,1-2H3;/q-1;.
What are the key properties of CID 59359387?
CID 59359387 has a molecular weight of 684.84 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359387 is sourced from PubChem (CID 59359387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).