[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium

C29H35N3Ru — CID 90074862

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=CCCc2ccccn2)c(C)c1
InChIInChI=1S/C21H26N2.C8H9N.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;1-2-5-8-6-3-4-7-9-8;/h9-12H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;
InChIKeySCNMBBXBIJGHDN-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.86
Rot. Bonds5

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium (PubChem CID 90074862) has the molecular formula C29H35N3Ru and a molecular weight of 526.69 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium
PubChem CID90074862
Molecular FormulaC29H35N3Ru
Molecular Weight526.69 g/mol
Exact Mass527.19
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=CCCc2ccccn2)c(C)c1
InChIInChI=1S/C21H26N2.C8H9N.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;1-2-5-8-6-3-4-7-9-8;/h9-12H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;
InChIKeySCNMBBXBIJGHDN-UHFFFAOYSA-N
XLogP5.86
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium (CID 90074862) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=CCCc2ccccn2)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium?
The InChIKey is SCNMBBXBIJGHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2.C8H9N.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;1-2-5-8-6-3-4-7-9-8;/h9-12H,7-8H2,1-6H3;1,3-4,6-7H,2,5H2;.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium has a molecular weight of 526.69 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-pyridin-2-ylpropylidene)ruthenium is sourced from PubChem (CID 90074862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).