CID 172504789

C39H27IrN5+ — CID 172504789

IUPAC—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.[Ir+3]
InChIInChI=1S/C24H15N2.C15H12N3.Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;/h2-11,13-14H,1H3;2-8,10-11H,1H3;/q2*-1;+3
InChIKeyVKROKCCPAJPQFL-UHFFFAOYSA-N
MW757.90 g/mol
LogP7.74
Rot. Bonds

About CID 172504789

CID 172504789 (PubChem CID 172504789) has the molecular formula C39H27IrN5+ and a molecular weight of 757.90 g/mol.

Molecular Properties

Compound NameCID 172504789
PubChem CID172504789
Molecular FormulaC39H27IrN5+
Molecular Weight757.90 g/mol
Exact Mass758.19
IUPAC Name—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.[Ir+3]
InChIInChI=1S/C24H15N2.C15H12N3.Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;/h2-11,13-14H,1H3;2-8,10-11H,1H3;/q2*-1;+3
InChIKeyVKROKCCPAJPQFL-UHFFFAOYSA-N
XLogP7.74
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 172504789 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 172504789?
The IUPAC name of CID 172504789 (CID 172504789) is not available.
What is the SMILES notation for CID 172504789?
The canonical SMILES for CID 172504789 is CN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.[Ir+3].
What is the InChIKey of CID 172504789?
The InChIKey is VKROKCCPAJPQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C15H12N3.Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;/h2-11,13-14H,1H3;2-8,10-11H,1H3;/q2*-1;+3.
What are the key properties of CID 172504789?
CID 172504789 has a molecular weight of 757.90 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504789 is sourced from PubChem (CID 172504789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).