CID 59359272

C34H20IrN5S2- — CID 59359272

IUPAC—
SMILESCc1cc2c3ns[c-]c3n3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)c3c2s1.[Ir]
InChIInChI=1S/C34H20N5S2.Ir/c1-20-15-26-32-30(19-40-37-32)39-33(34(26)41-20)27(18-36-39)23-8-6-7-21(16-23)22-12-13-29-25(17-22)24-9-2-3-10-28(24)38(29)31-11-4-5-14-35-31;/h2-18H,1H3;/q-1;
InChIKeyFLEFAYQWYXQTJT-UHFFFAOYSA-N
MW754.92 g/mol
LogP9.09
Rot. Bonds3

About CID 59359272

CID 59359272 (PubChem CID 59359272) has the molecular formula C34H20IrN5S2- and a molecular weight of 754.92 g/mol.

Molecular Properties

Compound NameCID 59359272
PubChem CID59359272
Molecular FormulaC34H20IrN5S2-
Molecular Weight754.92 g/mol
Exact Mass755.08
IUPAC Name—
SMILESCc1cc2c3ns[c-]c3n3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)c3c2s1.[Ir]
InChIInChI=1S/C34H20N5S2.Ir/c1-20-15-26-32-30(19-40-37-32)39-33(34(26)41-20)27(18-36-39)23-8-6-7-21(16-23)22-12-13-29-25(17-22)24-9-2-3-10-28(24)38(29)31-11-4-5-14-35-31;/h2-18H,1H3;/q-1;
InChIKeyFLEFAYQWYXQTJT-UHFFFAOYSA-N
XLogP9.09
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 59359272 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 59359272?
The IUPAC name of CID 59359272 (CID 59359272) is not available.
What is the SMILES notation for CID 59359272?
The canonical SMILES for CID 59359272 is Cc1cc2c3ns[c-]c3n3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)c3c2s1.[Ir].
What is the InChIKey of CID 59359272?
The InChIKey is FLEFAYQWYXQTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N5S2.Ir/c1-20-15-26-32-30(19-40-37-32)39-33(34(26)41-20)27(18-36-39)23-8-6-7-21(16-23)22-12-13-29-25(17-22)24-9-2-3-10-28(24)38(29)31-11-4-5-14-35-31;/h2-18H,1H3;/q-1;.
What are the key properties of CID 59359272?
CID 59359272 has a molecular weight of 754.92 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359272 is sourced from PubChem (CID 59359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).