chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)

C51H50ClP2Ru — CID 171369681

IUPACchlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)
SMILESCl[Ru].c1ccc(C2CCC3CCCCC32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C15H20.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;/h2*1-15H;1-3,6-7,13-15H,4-5,8-11H2;1H;/q;;;;+1/p-1
InChIKeyAOXILZPTYUWNCJ-UHFFFAOYSA-M
MW861.43 g/mol
LogP11.95
Rot. Bonds7

About chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)

chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane) (PubChem CID 171369681) has the molecular formula C51H50ClP2Ru and a molecular weight of 861.43 g/mol. Its IUPAC name is chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane).

Molecular Properties

Compound Namechlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)
PubChem CID171369681
Molecular FormulaC51H50ClP2Ru
Molecular Weight861.43 g/mol
Exact Mass861.21
IUPAC Namechlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)
SMILESCl[Ru].c1ccc(C2CCC3CCCCC32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C15H20.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;/h2*1-15H;1-3,6-7,13-15H,4-5,8-11H2;1H;/q;;;;+1/p-1
InChIKeyAOXILZPTYUWNCJ-UHFFFAOYSA-M
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)?
The IUPAC name of chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane) (CID 171369681) is chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane).
What is the SMILES notation for chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)?
The canonical SMILES for chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane) is Cl[Ru].c1ccc(C2CCC3CCCCC32)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)?
The InChIKey is AOXILZPTYUWNCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15P.C15H20.ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;/h2*1-15H;1-3,6-7,13-15H,4-5,8-11H2;1H;/q;;;;+1/p-1.
What are the key properties of chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane)?
chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane) has a molecular weight of 861.43 g/mol, XLogP of 11.95, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium;1-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bis(triphenylphosphane) is sourced from PubChem (CID 171369681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).