CID 59358818

C25H16IrN3S2- — CID 59358818

IUPAC—
SMILESCCn1c2ccccc2c2c(-c3cc4c5sc[c-]c5c5nccn5c4s3)cccc21.[Ir]
InChIInChI=1S/C25H16N3S2.Ir/c1-2-27-19-8-4-3-6-15(19)22-16(7-5-9-20(22)27)21-14-18-23-17(10-13-29-23)24-26-11-12-28(24)25(18)30-21;/h3-9,11-14H,2H2,1H3;/q-1;
InChIKeyJSUIBRBJABXFJS-UHFFFAOYSA-N
MW614.78 g/mol
LogP7.36
Rot. Bonds2

About CID 59358818

CID 59358818 (PubChem CID 59358818) has the molecular formula C25H16IrN3S2- and a molecular weight of 614.78 g/mol.

Molecular Properties

Compound NameCID 59358818
PubChem CID59358818
Molecular FormulaC25H16IrN3S2-
Molecular Weight614.78 g/mol
Exact Mass615.04
IUPAC Name—
SMILESCCn1c2ccccc2c2c(-c3cc4c5sc[c-]c5c5nccn5c4s3)cccc21.[Ir]
InChIInChI=1S/C25H16N3S2.Ir/c1-2-27-19-8-4-3-6-15(19)22-16(7-5-9-20(22)27)21-14-18-23-17(10-13-29-23)24-26-11-12-28(24)25(18)30-21;/h3-9,11-14H,2H2,1H3;/q-1;
InChIKeyJSUIBRBJABXFJS-UHFFFAOYSA-N
XLogP7.36
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59358818?
The IUPAC name of CID 59358818 (CID 59358818) is not available.
What is the SMILES notation for CID 59358818?
The canonical SMILES for CID 59358818 is CCn1c2ccccc2c2c(-c3cc4c5sc[c-]c5c5nccn5c4s3)cccc21.[Ir].
What is the InChIKey of CID 59358818?
The InChIKey is JSUIBRBJABXFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N3S2.Ir/c1-2-27-19-8-4-3-6-15(19)22-16(7-5-9-20(22)27)21-14-18-23-17(10-13-29-23)24-26-11-12-28(24)25(18)30-21;/h3-9,11-14H,2H2,1H3;/q-1;.
What are the key properties of CID 59358818?
CID 59358818 has a molecular weight of 614.78 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358818 is sourced from PubChem (CID 59358818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).