[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium

C46H61Cl2N2PRu — CID 175746135

IUPAC[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2C2(Cl)CCCC(Cl)(P(C3CCCCC3)C3CCCCC3)C2=Cc2ccccc2)c(C)c1.[Ru]
InChIInChI=1S/C46H61Cl2N2P.Ru/c1-32-27-34(3)42(35(4)28-32)49-25-26-50(43-36(5)29-33(2)30-37(43)6)44(49)45(47)23-16-24-46(48,41(45)31-38-17-10-7-11-18-38)51(39-19-12-8-13-20-39)40-21-14-9-15-22-40;/h7,10-11,17-18,27-31,39-40,44H,8-9,12-16,19-26H2,1-6H3;
InChIKeyGHBKAQXKBXLVSI-UHFFFAOYSA-N
MW844.96 g/mol
LogP13.51
Rot. Bonds7

About [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium

[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium (PubChem CID 175746135) has the molecular formula C46H61Cl2N2PRu and a molecular weight of 844.96 g/mol. Its IUPAC name is [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium.

Molecular Properties

Compound Name[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium
PubChem CID175746135
Molecular FormulaC46H61Cl2N2PRu
Molecular Weight844.96 g/mol
Exact Mass844.30
IUPAC Name[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2C2(Cl)CCCC(Cl)(P(C3CCCCC3)C3CCCCC3)C2=Cc2ccccc2)c(C)c1.[Ru]
InChIInChI=1S/C46H61Cl2N2P.Ru/c1-32-27-34(3)42(35(4)28-32)49-25-26-50(43-36(5)29-33(2)30-37(43)6)44(49)45(47)23-16-24-46(48,41(45)31-38-17-10-7-11-18-38)51(39-19-12-8-13-20-39)40-21-14-9-15-22-40;/h7,10-11,17-18,27-31,39-40,44H,8-9,12-16,19-26H2,1-6H3;
InChIKeyGHBKAQXKBXLVSI-UHFFFAOYSA-N
XLogP13.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,3-Dimesitylimidazolidin-2-ylidene)(tricyclohexylphosphine)benzylidene ruthenium dichloride
CID 11147261
[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane
CID 72376333
(1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(3-methyl-2-butenylidene) (tricyclohexylphosphine)ruthenium(II)
CID 11343397
Dichloro[1,3-bis(2,6-isopropylphenyl)-2-imidazolidinylidene](benzylidene)(tricyclohexylphosphine)ruthenium(II)
CID 91992466
[1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinyliden] dichloro-(3-phenyl-1H-inden-1-yliden) (triphenylphosphin) ruthenium(II)
CID 117065359
Grubbs second generation
CID 15551468
CID 11228256
CID 11228256
CID 135082975
CID 135082975
Benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-ruthenium
CID 5207133
Benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
CID 11007385
CID 11721972
CID 11721972
Benzylidene(dichloro)(1,3-dimesitylimidazolidin-2-id-2-yl)(tricyclohexylphosphoranyl)ruthenium
CID 12045765

Frequently Asked Questions

What is the IUPAC name of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium?
The IUPAC name of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium (CID 175746135) is [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium.
What is the SMILES notation for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium?
The canonical SMILES for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2C2(Cl)CCCC(Cl)(P(C3CCCCC3)C3CCCCC3)C2=Cc2ccccc2)c(C)c1.[Ru].
What is the InChIKey of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium?
The InChIKey is GHBKAQXKBXLVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61Cl2N2P.Ru/c1-32-27-34(3)42(35(4)28-32)49-25-26-50(43-36(5)29-33(2)30-37(43)6)44(49)45(47)23-16-24-46(48,41(45)31-38-17-10-7-11-18-38)51(39-19-12-8-13-20-39)40-21-14-9-15-22-40;/h7,10-11,17-18,27-31,39-40,44H,8-9,12-16,19-26H2,1-6H3;.
What are the key properties of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium?
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium has a molecular weight of 844.96 g/mol, XLogP of 13.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium is sourced from PubChem (CID 175746135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).