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

C54H69Cl2N2PRu-2 — CID 46186636

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-9,11H;2*1H;/p-2
InChIKeyAYBDGHFAEVKLFS-UHFFFAOYSA-L
MW949.11 g/mol
LogP8.17
Rot. Bonds6

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

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride (PubChem CID 46186636) has the molecular formula C54H69Cl2N2PRu-2 and a molecular weight of 949.11 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
PubChem CID46186636
Molecular FormulaC54H69Cl2N2PRu-2
Molecular Weight949.11 g/mol
Exact Mass948.36
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-9,11H;2*1H;/p-2
InChIKeyAYBDGHFAEVKLFS-UHFFFAOYSA-L
XLogP8.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.11
LogP ≤ 58.17
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-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
CID 87698472
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium
CID 58568259
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride
CID 163341932
[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)
CID 175897774
CID 134991798
CID 134991798
[3-benzylidene-2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichlororuthenium;toluene
CID 159105378
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane
CID 159510451
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
CID 87699138
dichloronickel;toluene;tricyclohexylphosphane
CID 174762533
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;pyridine
CID 59574881
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
CID 11158877
CID 122210070
CID 122210070

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride (CID 46186636) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.[Cl-].[Cl-].
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride?
The InChIKey is AYBDGHFAEVKLFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-9,11H;2*1H;/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride has a molecular weight of 949.11 g/mol, XLogP of 8.17, 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]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride is sourced from PubChem (CID 46186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).