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

C36H37Cl2N2Ru- — CID 134851160

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
SMILESCc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H27N2.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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-13H,7-8H2,1-6H3;1-9,11H;2*1H;/q-1;;;;+2/p-2
InChIKeyZVCPIDXSAWIGBL-UHFFFAOYSA-L
MW669.68 g/mol
LogP9.56
Rot. Bonds3

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

1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium (PubChem CID 134851160) has the molecular formula C36H37Cl2N2Ru- and a molecular weight of 669.68 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
PubChem CID134851160
Molecular FormulaC36H37Cl2N2Ru-
Molecular Weight669.68 g/mol
Exact Mass669.14
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
SMILESCc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C21H27N2.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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-13H,7-8H2,1-6H3;1-9,11H;2*1H;/q-1;;;;+2/p-2
InChIKeyZVCPIDXSAWIGBL-UHFFFAOYSA-L
XLogP9.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.68
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium (CID 134851160) is 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium is Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?
The InChIKey is ZVCPIDXSAWIGBL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.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;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-13H,7-8H2,1-6H3;1-9,11H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium has a molecular weight of 669.68 g/mol, XLogP of 9.56, 3 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-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium is sourced from PubChem (CID 134851160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).