[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride

C37H53Cl2N2PRu — CID 173138229

IUPAC[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride
SMILESCC(c1ccccc1)n1ccn(C(C)c2ccccc2)c1=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C37H53N2P.2ClH.Ru/c1-30(32-18-8-3-9-19-32)38-28-29-39(31(2)33-20-10-4-11-21-33)37(38)40(34-22-12-5-13-23-34,35-24-14-6-15-25-35)36-26-16-7-17-27-36;;;/h3-4,8-11,18-21,28-31,34-36H,5-7,12-17,22-27H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyNKANZRQTGNZJDJ-UHFFFAOYSA-L
MW728.80 g/mol
LogP5.06
Rot. Bonds7

About [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride

[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride (PubChem CID 173138229) has the molecular formula C37H53Cl2N2PRu and a molecular weight of 728.80 g/mol. Its IUPAC name is [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride.

Molecular Properties

Compound Name[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride
PubChem CID173138229
Molecular FormulaC37H53Cl2N2PRu
Molecular Weight728.80 g/mol
Exact Mass728.24
IUPAC Name[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride
SMILESCC(c1ccccc1)n1ccn(C(C)c2ccccc2)c1=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-].[Cl-].[Ru+2]
InChIInChI=1S/C37H53N2P.2ClH.Ru/c1-30(32-18-8-3-9-19-32)38-28-29-39(31(2)33-20-10-4-11-21-33)37(38)40(34-22-12-5-13-23-34,35-24-14-6-15-25-35)36-26-16-7-17-27-36;;;/h3-4,8-11,18-21,28-31,34-36H,5-7,12-17,22-27H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyNKANZRQTGNZJDJ-UHFFFAOYSA-L
XLogP5.06
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 55.06
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 [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride?
The IUPAC name of [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride (CID 173138229) is [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride.
What is the SMILES notation for [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride?
The canonical SMILES for [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride is CC(c1ccccc1)n1ccn(C(C)c2ccccc2)c1=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1.[Cl-].[Cl-].[Ru+2].
What is the InChIKey of [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride?
The InChIKey is NKANZRQTGNZJDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H53N2P.2ClH.Ru/c1-30(32-18-8-3-9-19-32)38-28-29-39(31(2)33-20-10-4-11-21-33)37(38)40(34-22-12-5-13-23-34,35-24-14-6-15-25-35)36-26-16-7-17-27-36;;;/h3-4,8-11,18-21,28-31,34-36H,5-7,12-17,22-27H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride?
[1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride has a molecular weight of 728.80 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(1-phenylethyl)imidazol-2-ylidene]-tricyclohexyl-λ5-phosphane;ruthenium(2+);dichloride is sourced from PubChem (CID 173138229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).