CID 59358437

C31H18IrN3S- — CID 59358437

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc21
InChIInChI=1S/C31H18N3S.Ir/c1-2-13-25-22(10-1)26-19-29(35-31(26)33-17-16-32-30(25)33)20-8-7-9-21(18-20)34-27-14-5-3-11-23(27)24-12-4-6-15-28(24)34;/h1-12,14-19H;/q-1;
InChIKeyXBHXXXILOZMQQA-UHFFFAOYSA-N
MW656.79 g/mol
LogP8.26
Rot. Bonds2

About CID 59358437

CID 59358437 (PubChem CID 59358437) has the molecular formula C31H18IrN3S- and a molecular weight of 656.79 g/mol.

Molecular Properties

Compound NameCID 59358437
PubChem CID59358437
Molecular FormulaC31H18IrN3S-
Molecular Weight656.79 g/mol
Exact Mass657.09
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc21
InChIInChI=1S/C31H18N3S.Ir/c1-2-13-25-22(10-1)26-19-29(35-31(26)33-17-16-32-30(25)33)20-8-7-9-21(18-20)34-27-14-5-3-11-23(27)24-12-4-6-15-28(24)34;/h1-12,14-19H;/q-1;
InChIKeyXBHXXXILOZMQQA-UHFFFAOYSA-N
XLogP8.26
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59358437?
The IUPAC name of CID 59358437 (CID 59358437) is not available.
What is the SMILES notation for CID 59358437?
The canonical SMILES for CID 59358437 is [Ir].[c-]1cccc2c1c1nccn1c1sc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc21.
What is the InChIKey of CID 59358437?
The InChIKey is XBHXXXILOZMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N3S.Ir/c1-2-13-25-22(10-1)26-19-29(35-31(26)33-17-16-32-30(25)33)20-8-7-9-21(18-20)34-27-14-5-3-11-23(27)24-12-4-6-15-28(24)34;/h1-12,14-19H;/q-1;.
What are the key properties of CID 59358437?
CID 59358437 has a molecular weight of 656.79 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358437 is sourced from PubChem (CID 59358437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).