ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride

C39H55Br2Cl2N2PRu — CID 173164639

IUPACruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride
SMILESCc1cc(C)c(-n2c(Br)c(Br)n(-c3c(C)cc(C)cc3C)c2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C39H55Br2N2P.2ClH.Ru/c1-26-22-28(3)35(29(4)23-26)42-37(40)38(41)43(36-30(5)24-27(2)25-31(36)6)39(42)44(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34;;;/h22-25,32-34H,7-21H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZLDSLWQAJXXUHJ-UHFFFAOYSA-L
MW914.64 g/mol
LogP7.20
Rot. Bonds5

About ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride

ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride (PubChem CID 173164639) has the molecular formula C39H55Br2Cl2N2PRu and a molecular weight of 914.64 g/mol. Its IUPAC name is ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride.

Molecular Properties

Compound Nameruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride
PubChem CID173164639
Molecular FormulaC39H55Br2Cl2N2PRu
Molecular Weight914.64 g/mol
Exact Mass912.09
IUPAC Nameruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride
SMILESCc1cc(C)c(-n2c(Br)c(Br)n(-c3c(C)cc(C)cc3C)c2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C39H55Br2N2P.2ClH.Ru/c1-26-22-28(3)35(29(4)23-26)42-37(40)38(41)43(36-30(5)24-27(2)25-31(36)6)39(42)44(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34;;;/h22-25,32-34H,7-21H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZLDSLWQAJXXUHJ-UHFFFAOYSA-L
XLogP7.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.64
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride?
The IUPAC name of ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride (CID 173164639) is ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride.
What is the SMILES notation for ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride?
The canonical SMILES for ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride is Cc1cc(C)c(-n2c(Br)c(Br)n(-c3c(C)cc(C)cc3C)c2=P(C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1.[Cl-].[Cl-].[Ru+2].
What is the InChIKey of ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride?
The InChIKey is ZLDSLWQAJXXUHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H55Br2N2P.2ClH.Ru/c1-26-22-28(3)35(29(4)23-26)42-37(40)38(41)43(36-30(5)24-27(2)25-31(36)6)39(42)44(32-16-10-7-11-17-32,33-18-12-8-13-19-33)34-20-14-9-15-21-34;;;/h22-25,32-34H,7-21H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride?
ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride has a molecular weight of 914.64 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(2+);tricyclohexyl-[4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-λ5-phosphane;dichloride is sourced from PubChem (CID 173164639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).