CID 59358315

C31H19IrN4S- — CID 59358315

IUPAC—
SMILESCc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.[Ir]
InChIInChI=1S/C31H19N4S.Ir/c1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;/h2-10,12-18H,1H3;/q-1;
InChIKeyHJESFZPCVXJKTM-UHFFFAOYSA-N
MW671.81 g/mol
LogP7.97
Rot. Bonds2

About CID 59358315

CID 59358315 (PubChem CID 59358315) has the molecular formula C31H19IrN4S- and a molecular weight of 671.81 g/mol.

Molecular Properties

Compound NameCID 59358315
PubChem CID59358315
Molecular FormulaC31H19IrN4S-
Molecular Weight671.81 g/mol
Exact Mass672.10
IUPAC Name—
SMILESCc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.[Ir]
InChIInChI=1S/C31H19N4S.Ir/c1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;/h2-10,12-18H,1H3;/q-1;
InChIKeyHJESFZPCVXJKTM-UHFFFAOYSA-N
XLogP7.97
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 57.97
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 59358315?
The IUPAC name of CID 59358315 (CID 59358315) is not available.
What is the SMILES notation for CID 59358315?
The canonical SMILES for CID 59358315 is Cc1cc2c3ccc[c-]c3n3ncc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3c2s1.[Ir].
What is the InChIKey of CID 59358315?
The InChIKey is HJESFZPCVXJKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N4S.Ir/c1-19-16-24-22-9-3-5-11-28(22)35-30(31(24)36-19)25(18-33-35)20-13-14-27-23(17-20)21-8-2-4-10-26(21)34(27)29-12-6-7-15-32-29;/h2-10,12-18H,1H3;/q-1;.
What are the key properties of CID 59358315?
CID 59358315 has a molecular weight of 671.81 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358315 is sourced from PubChem (CID 59358315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).