CID 59359121

C52H31IrN5OS-2 — CID 59359121

IUPAC—
SMILES[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C43H24N3OS.C9H7N2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-13,15-25H;1-5,7-8H;/q2*-1;
InChIKeyXWVAACRFVGHXRZ-UHFFFAOYSA-N
MW966.14 g/mol
LogP13.50
Rot. Bonds4

About CID 59359121

CID 59359121 (PubChem CID 59359121) has the molecular formula C52H31IrN5OS-2 and a molecular weight of 966.14 g/mol.

Molecular Properties

Compound NameCID 59359121
PubChem CID59359121
Molecular FormulaC52H31IrN5OS-2
Molecular Weight966.14 g/mol
Exact Mass966.19
IUPAC Name—
SMILES[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C43H24N3OS.C9H7N2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-13,15-25H;1-5,7-8H;/q2*-1;
InChIKeyXWVAACRFVGHXRZ-UHFFFAOYSA-N
XLogP13.50
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.14
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 59359121 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 59359121?
The IUPAC name of CID 59359121 (CID 59359121) is not available.
What is the SMILES notation for CID 59359121?
The canonical SMILES for CID 59359121 is [Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 59359121?
The InChIKey is XWVAACRFVGHXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N3OS.C9H7N2.Ir/c1-4-13-36-30(10-1)33-23-26(27-17-19-41-34(24-27)32-12-3-6-15-40(32)47-41)16-18-37(33)45(36)29-9-7-8-28(22-29)42-25-35-31-11-2-5-14-38(31)46-39(20-21-44-46)43(35)48-42;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-13,15-25H;1-5,7-8H;/q2*-1;.
What are the key properties of CID 59359121?
CID 59359121 has a molecular weight of 966.14 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359121 is sourced from PubChem (CID 59359121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).