2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)

C45H74ClOP2Ru — CID 173344247

IUPAC2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Cl/C=[C-]/c1ccccc1.[Ru+]
InChIInChI=1S/2C18H33P.C8H6Cl.CH2O.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-6-8-4-2-1-3-5-8;1-2;/h2*16-18H,1-15H2;1-5,7H;1H2;/q;;-1;;+1
InChIKeyWSSJFUZTXXKEAO-UHFFFAOYSA-N
MW829.56 g/mol
LogP15.34
Rot. Bonds7

About 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)

2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) (PubChem CID 173344247) has the molecular formula C45H74ClOP2Ru and a molecular weight of 829.56 g/mol. Its IUPAC name is 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane).

Molecular Properties

Compound Name2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
PubChem CID173344247
Molecular FormulaC45H74ClOP2Ru
Molecular Weight829.56 g/mol
Exact Mass829.39
IUPAC Name2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Cl/C=[C-]/c1ccccc1.[Ru+]
InChIInChI=1S/2C18H33P.C8H6Cl.CH2O.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-6-8-4-2-1-3-5-8;1-2;/h2*16-18H,1-15H2;1-5,7H;1H2;/q;;-1;;+1
InChIKeyWSSJFUZTXXKEAO-UHFFFAOYSA-N
XLogP15.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.56
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
CID 173344365
benzylidene(chloro)ruthenium;tricyclohexylphosphane
CID 173136823
dichlororuthenium;methanidylbenzene;bis(tricyclohexylphosphane)
CID 11083370
dichloronickel;toluene;tricyclohexylphosphane
CID 174762533
CID 11297590
CID 11297590
cyclononyl(diphenyl)phosphane
CID 70908257
tri(cyclooctyl)phosphane
CID 12970661
tri(cyclododecyl)phosphane
CID 19065577
benzylidene(tricyclohexyl)-λ5-phosphane;tricyclohexylphosphane;dihydrochloride
CID 173162409
bis(dicyclohexyl(phenyl)phosphane);dihydrobromide
CID 173326608
CID 89375830
CID 89375830
silane;tricyclohexylphosphane
CID 158384701

Frequently Asked Questions

What is the IUPAC name of 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The IUPAC name of 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) (CID 173344247) is 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane).
What is the SMILES notation for 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The canonical SMILES for 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Cl/C=[C-]/c1ccccc1.[Ru+].
What is the InChIKey of 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The InChIKey is WSSJFUZTXXKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H33P.C8H6Cl.CH2O.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-7-6-8-4-2-1-3-5-8;1-2;/h2*16-18H,1-15H2;1-5,7H;1H2;/q;;-1;;+1.
What are the key properties of 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) has a molecular weight of 829.56 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) is sourced from PubChem (CID 173344247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).