rhenium;bis(triphenylphosphane);trichloride;hydrate

C36H32Cl3OP2Re-3 — CID 131675016

IUPACrhenium;bis(triphenylphosphane);trichloride;hydrate
SMILESO.[Cl-].[Cl-].[Cl-].[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.3ClH.H2O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;1H2;/p-3
InChIKeyKRMDFQJQKYDFKQ-UHFFFAOYSA-K
MW835.17 g/mol
LogP-2.93
Rot. Bonds6

About rhenium;bis(triphenylphosphane);trichloride;hydrate

rhenium;bis(triphenylphosphane);trichloride;hydrate (PubChem CID 131675016) has the molecular formula C36H32Cl3OP2Re-3 and a molecular weight of 835.17 g/mol. Its IUPAC name is rhenium;bis(triphenylphosphane);trichloride;hydrate.

Molecular Properties

Compound Namerhenium;bis(triphenylphosphane);trichloride;hydrate
PubChem CID131675016
Molecular FormulaC36H32Cl3OP2Re-3
Molecular Weight835.17 g/mol
Exact Mass834.06
IUPAC Namerhenium;bis(triphenylphosphane);trichloride;hydrate
SMILESO.[Cl-].[Cl-].[Cl-].[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.3ClH.H2O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;1H2;/p-3
InChIKeyKRMDFQJQKYDFKQ-UHFFFAOYSA-K
XLogP-2.93
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.17
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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triphenylphosphane
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Frequently Asked Questions

What is the IUPAC name of rhenium;bis(triphenylphosphane);trichloride;hydrate?
The IUPAC name of rhenium;bis(triphenylphosphane);trichloride;hydrate (CID 131675016) is rhenium;bis(triphenylphosphane);trichloride;hydrate.
What is the SMILES notation for rhenium;bis(triphenylphosphane);trichloride;hydrate?
The canonical SMILES for rhenium;bis(triphenylphosphane);trichloride;hydrate is O.[Cl-].[Cl-].[Cl-].[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of rhenium;bis(triphenylphosphane);trichloride;hydrate?
The InChIKey is KRMDFQJQKYDFKQ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15P.3ClH.H2O.Re/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h2*1-15H;3*1H;1H2;/p-3.
What are the key properties of rhenium;bis(triphenylphosphane);trichloride;hydrate?
rhenium;bis(triphenylphosphane);trichloride;hydrate has a molecular weight of 835.17 g/mol, XLogP of -2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for rhenium;bis(triphenylphosphane);trichloride;hydrate is sourced from PubChem (CID 131675016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).