CID 6397995

C52H52IrP4Se2+4 — CID 6397995

IUPAC—
SMILES[Ir].[Se][Se].c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H24P2.Ir.Se2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;1-2/h2*1-20H,21-22H2;;/p+4
InChIKeyDACUTGXRVWUTIE-UHFFFAOYSA-R
MW1151.02 g/mol
LogP8.67
Rot. Bonds14

About CID 6397995

CID 6397995 (PubChem CID 6397995) has the molecular formula C52H52IrP4Se2+4 and a molecular weight of 1151.02 g/mol.

Molecular Properties

Compound NameCID 6397995
PubChem CID6397995
Molecular FormulaC52H52IrP4Se2+4
Molecular Weight1151.02 g/mol
Exact Mass1153.10
IUPAC Name—
SMILES[Ir].[Se][Se].c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H24P2.Ir.Se2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;1-2/h2*1-20H,21-22H2;;/p+4
InChIKeyDACUTGXRVWUTIE-UHFFFAOYSA-R
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.02
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6397995?
The IUPAC name of CID 6397995 (CID 6397995) is not available.
What is the SMILES notation for CID 6397995?
The canonical SMILES for CID 6397995 is [Ir].[Se][Se].c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.c1ccc([PH+](CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 6397995?
The InChIKey is DACUTGXRVWUTIE-UHFFFAOYSA-R. The full InChI is InChI=1S/2C26H24P2.Ir.Se2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;1-2/h2*1-20H,21-22H2;;/p+4.
What are the key properties of CID 6397995?
CID 6397995 has a molecular weight of 1151.02 g/mol, XLogP of 8.67, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6397995 is sourced from PubChem (CID 6397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).