[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)

C49H83BrCl2P2RuS+2 — CID 58083892

IUPAC[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1/C=C/C1CCC(C=[Ru](Cl)Cl)C1
InChIInChI=1S/2C18H33P.C13H15BrS.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-4-11(7-9)5-6-12-10(2)8-13(14)15-12;;;/h2*16-18H,1-15H2;1,5-6,8-9,11H,3-4,7H2,2H3;2*1H;/q;;;;;+2/b;;6-5+;;;
InChIKeyJFIQSQHSSSMLSU-XRLKNDMWSA-N
MW1018.10 g/mol
LogP18.37
Rot. Bonds9

About [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)

[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) (PubChem CID 58083892) has the molecular formula C49H83BrCl2P2RuS+2 and a molecular weight of 1018.10 g/mol. Its IUPAC name is [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium).

Molecular Properties

Compound Name[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
PubChem CID58083892
Molecular FormulaC49H83BrCl2P2RuS+2
Molecular Weight1018.10 g/mol
Exact Mass1016.33
IUPAC Name[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1/C=C/C1CCC(C=[Ru](Cl)Cl)C1
InChIInChI=1S/2C18H33P.C13H15BrS.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-4-11(7-9)5-6-12-10(2)8-13(14)15-12;;;/h2*16-18H,1-15H2;1,5-6,8-9,11H,3-4,7H2,2H3;2*1H;/q;;;;;+2/b;;6-5+;;;
InChIKeyJFIQSQHSSSMLSU-XRLKNDMWSA-N
XLogP18.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.10
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The IUPAC name of [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) (CID 58083892) is [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium).
What is the SMILES notation for [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The canonical SMILES for [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1/C=C/C1CCC(C=[Ru](Cl)Cl)C1.
What is the InChIKey of [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The InChIKey is JFIQSQHSSSMLSU-XRLKNDMWSA-N. The full InChI is InChI=1S/2C18H33P.C13H15BrS.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-4-11(7-9)5-6-12-10(2)8-13(14)15-12;;;/h2*16-18H,1-15H2;1,5-6,8-9,11H,3-4,7H2,2H3;2*1H;/q;;;;;+2/b;;6-5+;;;.
What are the key properties of [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
[3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) has a molecular weight of 1018.10 g/mol, XLogP of 18.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(5-bromo-3-methylthiophen-2-yl)ethenyl]cyclopentyl]methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) is sourced from PubChem (CID 58083892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).