[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium

C41H55Cl2N2PRu — CID 159971004

IUPAC[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium
SMILESCC(C)=CC=C1C(=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)C(Cl)CC1(Cl)P(C1CCCC1)C1CCCC1.[Ru]
InChIInChI=1S/C41H55Cl2N2P.Ru/c1-26(2)17-18-35-37(36(42)25-41(35,43)46(33-13-9-10-14-33)34-15-11-12-16-34)40-44(38-29(5)21-27(3)22-30(38)6)19-20-45(40)39-31(7)23-28(4)24-32(39)8;/h17-18,21-24,33-34,36H,9-16,19-20,25H2,1-8H3;
InChIKeyOENVOMQGQOCHPR-UHFFFAOYSA-N
MW778.86 g/mol
LogP12.28
Rot. Bonds6

About [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium

[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium (PubChem CID 159971004) has the molecular formula C41H55Cl2N2PRu and a molecular weight of 778.86 g/mol. Its IUPAC name is [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium.

Molecular Properties

Compound Name[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium
PubChem CID159971004
Molecular FormulaC41H55Cl2N2PRu
Molecular Weight778.86 g/mol
Exact Mass778.25
IUPAC Name[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium
SMILESCC(C)=CC=C1C(=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)C(Cl)CC1(Cl)P(C1CCCC1)C1CCCC1.[Ru]
InChIInChI=1S/C41H55Cl2N2P.Ru/c1-26(2)17-18-35-37(36(42)25-41(35,43)46(33-13-9-10-14-33)34-15-11-12-16-34)40-44(38-29(5)21-27(3)22-30(38)6)19-20-45(40)39-31(7)23-28(4)24-32(39)8;/h17-18,21-24,33-34,36H,9-16,19-20,25H2,1-8H3;
InChIKeyOENVOMQGQOCHPR-UHFFFAOYSA-N
XLogP12.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 512.28
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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Frequently Asked Questions

What is the IUPAC name of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium?
The IUPAC name of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium (CID 159971004) is [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium.
What is the SMILES notation for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium?
The canonical SMILES for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium is CC(C)=CC=C1C(=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)C(Cl)CC1(Cl)P(C1CCCC1)C1CCCC1.[Ru].
What is the InChIKey of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium?
The InChIKey is OENVOMQGQOCHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55Cl2N2P.Ru/c1-26(2)17-18-35-37(36(42)25-41(35,43)46(33-13-9-10-14-33)34-15-11-12-16-34)40-44(38-29(5)21-27(3)22-30(38)6)19-20-45(40)39-31(7)23-28(4)24-32(39)8;/h17-18,21-24,33-34,36H,9-16,19-20,25H2,1-8H3;.
What are the key properties of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium?
[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium has a molecular weight of 778.86 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium is sourced from PubChem (CID 159971004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).