bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium

C33H50Br2Cl2N2PRu+ — CID 20740762

IUPACbis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium
SMILESBrc1cccnc1.Brc1cccnc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.2C5H4BrN.C5H8.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-5-2-1-3-7-4-5;1-4-5(2)3;;;/h16-18H,1-15H2;2*1-4H;1,4H,2-3H3;2*1H;/q;;;;;;+2/p-1
InChIKeyYNIRMAGZKQONGT-UHFFFAOYSA-M
MW837.53 g/mol
LogP12.57
Rot. Bonds4

About bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium

bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium (PubChem CID 20740762) has the molecular formula C33H50Br2Cl2N2PRu+ and a molecular weight of 837.53 g/mol. Its IUPAC name is bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium.

Molecular Properties

Compound Namebis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium
PubChem CID20740762
Molecular FormulaC33H50Br2Cl2N2PRu+
Molecular Weight837.53 g/mol
Exact Mass835.05
IUPAC Namebis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium
SMILESBrc1cccnc1.Brc1cccnc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl
InChIInChI=1S/C18H33P.2C5H4BrN.C5H8.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-5-2-1-3-7-4-5;1-4-5(2)3;;;/h16-18H,1-15H2;2*1-4H;1,4H,2-3H3;2*1H;/q;;;;;;+2/p-1
InChIKeyYNIRMAGZKQONGT-UHFFFAOYSA-M
XLogP12.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.53
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzylidene(dichloro)ruthenium;carbanide;tris(dichloro(3-methylbut-2-enylidene)ruthenium);dichloro(phenylsulfanylmethylidene)ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;bis(tricyclohexylphosphanium)
CID 162258654
3-bromopyridine
CID 143579676
3-bromopyridine;hydrobromide
CID 67321840
dichloro(3-methylbut-2-enylidene)ruthenium;tricyclopentylphosphane
CID 87798343
tetrakis(benzylidene(dichloro)ruthenium);bis(3-bromopyridine);cyclopentane;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;tetrakis(tricyclohexylphosphanium);tris(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 160899597
tris(benzylidene(dichloro)ruthenium);bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide);bis(1,3-bis(2-methylphenyl)imidazolidin-2-ide);1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;bis(3-bromopyridine);bis(dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium);bis(tricyclohexylphosphanium)
CID 163768299
dichloro(2-phenylethylidene)ruthenium;tricyclohexylphosphanium
CID 87671530
benzylidene(dichloro)ruthenium;bis(dicyclohexyl-(1,1-dimethylpiperidin-1-ium-4-yl)phosphanium)
CID 20682587
3-bromopyridine;1-(2,4-dichlorophenyl)propan-2-one
CID 160824374
dicyclohexyl(pyridin-3-yl)methanol
CID 70631118
3-[(1Z)-4-methylpenta-1,3-dienyl]pyridine
CID 143368310
2-cyclohexyl-1-pyridin-3-ylethanol
CID 22768104

Frequently Asked Questions

What is the IUPAC name of bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium?
The IUPAC name of bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium (CID 20740762) is bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium.
What is the SMILES notation for bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium?
The canonical SMILES for bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium is Brc1cccnc1.Brc1cccnc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.
What is the InChIKey of bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium?
The InChIKey is YNIRMAGZKQONGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33P.2C5H4BrN.C5H8.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*6-5-2-1-3-7-4-5;1-4-5(2)3;;;/h16-18H,1-15H2;2*1-4H;1,4H,2-3H3;2*1H;/q;;;;;;+2/p-1.
What are the key properties of bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium?
bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium has a molecular weight of 837.53 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromopyridine);dichloro(3-methylbut-2-enylidene)ruthenium;tricyclohexylphosphanium is sourced from PubChem (CID 20740762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).