CID 59358152

C36H20IrN5S- — CID 59358152

IUPAC—
SMILES[Ir].[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C36H20N5S.Ir/c1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;/h1-17,19-21H;/q-1;
InChIKeyWQITXADGZUHYGG-UHFFFAOYSA-N
MW746.88 g/mol
LogP9.09
Rot. Bonds2

About CID 59358152

CID 59358152 (PubChem CID 59358152) has the molecular formula C36H20IrN5S- and a molecular weight of 746.88 g/mol.

Molecular Properties

Compound NameCID 59358152
PubChem CID59358152
Molecular FormulaC36H20IrN5S-
Molecular Weight746.88 g/mol
Exact Mass747.11
IUPAC Name—
SMILES[Ir].[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12
InChIInChI=1S/C36H20N5S.Ir/c1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;/h1-17,19-21H;/q-1;
InChIKeyWQITXADGZUHYGG-UHFFFAOYSA-N
XLogP9.09
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 59.09
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 59358152?
The IUPAC name of CID 59358152 (CID 59358152) is not available.
What is the SMILES notation for CID 59358152?
The canonical SMILES for CID 59358152 is [Ir].[c-]1ccnc2c3c(-n4c5ccccc5c5ccccc54)sc(-n4c5ccccc5c5ccccc54)c3c3ccnn3c12.
What is the InChIKey of CID 59358152?
The InChIKey is WQITXADGZUHYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N5S.Ir/c1-5-14-26-22(10-1)23-11-2-6-15-27(23)39(26)35-32-30-19-21-38-41(30)31-18-9-20-37-34(31)33(32)36(42-35)40-28-16-7-3-12-24(28)25-13-4-8-17-29(25)40;/h1-17,19-21H;/q-1;.
What are the key properties of CID 59358152?
CID 59358152 has a molecular weight of 746.88 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358152 is sourced from PubChem (CID 59358152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).