[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane

C54H51Cl2N2PRu — CID 117065359

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.C15H10.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-12H,7-8H2,1-6H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2
InChIKeyKMIRIERKOXPLKS-UHFFFAOYSA-L
MW930.97 g/mol
LogP12.52
Rot. Bonds6

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane (PubChem CID 117065359) has the molecular formula C54H51Cl2N2PRu and a molecular weight of 930.97 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
PubChem CID117065359
Molecular FormulaC54H51Cl2N2PRu
Molecular Weight930.97 g/mol
Exact Mass930.22
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.C15H10.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-12H,7-8H2,1-6H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2
InChIKeyKMIRIERKOXPLKS-UHFFFAOYSA-L
XLogP12.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.97
LogP ≤ 512.52
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(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane (CID 117065359) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane?
The InChIKey is KMIRIERKOXPLKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H15P.C15H10.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-12H,7-8H2,1-6H3;1-15H;1-9,11H;2*1H;/q;;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane has a molecular weight of 930.97 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane is sourced from PubChem (CID 117065359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).