CID 59358460

C36H19IrN4OS- — CID 59358460

IUPAC—
SMILES[Ir].[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C36H19N4OS.Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;/h1-19H;/q-1;
InChIKeyCGRIHRKQWODFCM-UHFFFAOYSA-N
MW747.86 g/mol
LogP9.56
Rot. Bonds2

About CID 59358460

CID 59358460 (PubChem CID 59358460) has the molecular formula C36H19IrN4OS- and a molecular weight of 747.86 g/mol.

Molecular Properties

Compound NameCID 59358460
PubChem CID59358460
Molecular FormulaC36H19IrN4OS-
Molecular Weight747.86 g/mol
Exact Mass748.09
IUPAC Name—
SMILES[Ir].[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C36H19N4OS.Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;/h1-19H;/q-1;
InChIKeyCGRIHRKQWODFCM-UHFFFAOYSA-N
XLogP9.56
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 59358460?
The IUPAC name of CID 59358460 (CID 59358460) is not available.
What is the SMILES notation for CID 59358460?
The canonical SMILES for CID 59358460 is [Ir].[c-]1nsc2c3ccccc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.
What is the InChIKey of CID 59358460?
The InChIKey is CGRIHRKQWODFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4OS.Ir/c1-2-10-26-25(9-1)35-29(19-37-40(35)32-20-38-42-36(26)32)21-13-15-31-27(17-21)23-7-3-5-11-30(23)39(31)22-14-16-34-28(18-22)24-8-4-6-12-33(24)41-34;/h1-19H;/q-1;.
What are the key properties of CID 59358460?
CID 59358460 has a molecular weight of 747.86 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358460 is sourced from PubChem (CID 59358460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).