chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)

C43H72ClOP2Ru — CID 173344365

IUPACchlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Clc1[c-]cccc1.[Ru+]
InChIInChI=1S/2C18H33P.C6H4Cl.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;7-6-4-2-1-3-5-6;1-2;/h2*16-18H,1-15H2;1-4H;1H2;/q;;-1;;+1
InChIKeyVCSCUUZPCHRIJY-UHFFFAOYSA-N
MW803.52 g/mol
LogP14.89
Rot. Bonds6

About chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)

chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) (PubChem CID 173344365) has the molecular formula C43H72ClOP2Ru and a molecular weight of 803.52 g/mol. Its IUPAC name is chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane).

Molecular Properties

Compound Namechlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
PubChem CID173344365
Molecular FormulaC43H72ClOP2Ru
Molecular Weight803.52 g/mol
Exact Mass803.38
IUPAC Namechlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Clc1[c-]cccc1.[Ru+]
InChIInChI=1S/2C18H33P.C6H4Cl.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;7-6-4-2-1-3-5-6;1-2;/h2*16-18H,1-15H2;1-4H;1H2;/q;;-1;;+1
InChIKeyVCSCUUZPCHRIJY-UHFFFAOYSA-N
XLogP14.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.52
LogP ≤ 514.89
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

2-chloroethenylbenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
CID 173344247
zinc bis(dicyclohexyl(phenyl)phosphane)
CID 177400606
palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride
CID 170997340
dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
CID 121237574
dichlororuthenium;methanidylbenzene;bis(tricyclohexylphosphane)
CID 11083370
tri(cyclooctyl)phosphane
CID 12970661
dichloronickel;toluene;tricyclohexylphosphane
CID 174762533
tri(cyclododecyl)phosphane
CID 19065577
benzylidene(chloro)ruthenium;tricyclohexylphosphane
CID 173136823
CID 11297590
CID 11297590
gold(1+);tricyclohexylphosphane
CID 161082953
silane;tricyclohexylphosphane
CID 158384701

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The IUPAC name of chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) (CID 173344365) is chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane).
What is the SMILES notation for chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The canonical SMILES for chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=O.Clc1[c-]cccc1.[Ru+].
What is the InChIKey of chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
The InChIKey is VCSCUUZPCHRIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H33P.C6H4Cl.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;7-6-4-2-1-3-5-6;1-2;/h2*16-18H,1-15H2;1-4H;1H2;/q;;-1;;+1.
What are the key properties of chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)?
chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) has a molecular weight of 803.52 g/mol, XLogP of 14.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane) is sourced from PubChem (CID 173344365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).