CID 59358322

C30H20IrN5S2- — CID 59358322

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.[Ir]
InChIInChI=1S/C30H20N5S2.Ir/c1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;/h4-15H,3H2,1-2H3;/q-1;
InChIKeyPVEOWUJIKYESOR-UHFFFAOYSA-N
MW706.88 g/mol
LogP8.12
Rot. Bonds3

About CID 59358322

CID 59358322 (PubChem CID 59358322) has the molecular formula C30H20IrN5S2- and a molecular weight of 706.88 g/mol.

Molecular Properties

Compound NameCID 59358322
PubChem CID59358322
Molecular FormulaC30H20IrN5S2-
Molecular Weight706.88 g/mol
Exact Mass707.08
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.[Ir]
InChIInChI=1S/C30H20N5S2.Ir/c1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;/h4-15H,3H2,1-2H3;/q-1;
InChIKeyPVEOWUJIKYESOR-UHFFFAOYSA-N
XLogP8.12
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 59358322 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 59358322?
The IUPAC name of CID 59358322 (CID 59358322) is not available.
What is the SMILES notation for CID 59358322?
The canonical SMILES for CID 59358322 is CCn1c2ccccc2c2cc(-c3cccc(-c4s[c-]c5c4c4nc(C)sc4c4ccnn54)n3)ccc21.[Ir].
What is the InChIKey of CID 59358322?
The InChIKey is PVEOWUJIKYESOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N5S2.Ir/c1-3-34-23-10-5-4-7-19(23)20-15-18(11-12-24(20)34)21-8-6-9-22(33-21)29-27-26(16-36-29)35-25(13-14-31-35)30-28(27)32-17(2)37-30;/h4-15H,3H2,1-2H3;/q-1;.
What are the key properties of CID 59358322?
CID 59358322 has a molecular weight of 706.88 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358322 is sourced from PubChem (CID 59358322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).