(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)

C42H73BrCl2P2RuS+2 — CID 58083894

IUPAC(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1C=[Ru](Cl)Cl
InChIInChI=1S/2C18H33P.C6H5BrS.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;1-4-3-6(7)8-5(4)2;;;/h2*16-18H,1-15H2;2-3H,1H3;2*1H;/q;;;;;+2
InChIKeyZGGDLGLMPAGCBW-UHFFFAOYSA-N
MW923.94 g/mol
LogP16.29
Rot. Bonds7

About (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)

(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) (PubChem CID 58083894) has the molecular formula C42H73BrCl2P2RuS+2 and a molecular weight of 923.94 g/mol. Its IUPAC name is (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium).

Molecular Properties

Compound Name(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
PubChem CID58083894
Molecular FormulaC42H73BrCl2P2RuS+2
Molecular Weight923.94 g/mol
Exact Mass922.25
IUPAC Name(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1C=[Ru](Cl)Cl
InChIInChI=1S/2C18H33P.C6H5BrS.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;1-4-3-6(7)8-5(4)2;;;/h2*16-18H,1-15H2;2-3H,1H3;2*1H;/q;;;;;+2
InChIKeyZGGDLGLMPAGCBW-UHFFFAOYSA-N
XLogP16.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.94
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The IUPAC name of (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) (CID 58083894) is (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium).
What is the SMILES notation for (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The canonical SMILES for (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.Cc1cc(Br)sc1C=[Ru](Cl)Cl.
What is the InChIKey of (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
The InChIKey is ZGGDLGLMPAGCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H33P.C6H5BrS.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;1-4-3-6(7)8-5(4)2;;;/h2*16-18H,1-15H2;2-3H,1H3;2*1H;/q;;;;;+2.
What are the key properties of (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium)?
(5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) has a molecular weight of 923.94 g/mol, XLogP of 16.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methylthiophen-2-yl)methylidene-dichlororuthenium;bis(tricyclohexylphosphanium) is sourced from PubChem (CID 58083894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).