CID 59358400

C29H22IrN3S2- — CID 59358400

IUPAC—
SMILES[Ir].[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21
InChIInChI=1S/C29H22N3S2.Ir/c1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;/h2-5,8-11,13,16-18H,1,6-7,14-15H2;/q-1;
InChIKeyAKDUBSCQWHCONV-UHFFFAOYSA-N
MW668.87 g/mol
LogP8.38
Rot. Bonds2

About CID 59358400

CID 59358400 (PubChem CID 59358400) has the molecular formula C29H22IrN3S2- and a molecular weight of 668.87 g/mol.

Molecular Properties

Compound NameCID 59358400
PubChem CID59358400
Molecular FormulaC29H22IrN3S2-
Molecular Weight668.87 g/mol
Exact Mass669.09
IUPAC Name—
SMILES[Ir].[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21
InChIInChI=1S/C29H22N3S2.Ir/c1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;/h2-5,8-11,13,16-18H,1,6-7,14-15H2;/q-1;
InChIKeyAKDUBSCQWHCONV-UHFFFAOYSA-N
XLogP8.38
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 58.38
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 59358400?
The IUPAC name of CID 59358400 (CID 59358400) is not available.
What is the SMILES notation for CID 59358400?
The canonical SMILES for CID 59358400 is [Ir].[c-]1csc2c1c1ncc(C3(n4c5ccccc5c5ccccc54)CCCCC3)n1c1sccc21.
What is the InChIKey of CID 59358400?
The InChIKey is AKDUBSCQWHCONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3S2.Ir/c1-6-14-29(15-7-1,32-23-10-4-2-8-19(23)20-9-3-5-11-24(20)32)25-18-30-27-21-12-16-33-26(21)22-13-17-34-28(22)31(25)27;/h2-5,8-11,13,16-18H,1,6-7,14-15H2;/q-1;.
What are the key properties of CID 59358400?
CID 59358400 has a molecular weight of 668.87 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358400 is sourced from PubChem (CID 59358400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).