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

C38H40Cl2N3Ru- — CID 154612121

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

acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium (PubChem CID 154612121) has the molecular formula C38H40Cl2N3Ru- and a molecular weight of 710.74 g/mol. Its IUPAC name is acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium.

Molecular Properties

• Compound Name: acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
• PubChem CID: 154612121
• Molecular Formula: C38H40Cl2N3Ru-
• Molecular Weight: 710.74 g/mol
• Exact Mass: 710.16
• IUPAC Name: acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
• SMILES: CC#N.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C21H27N2.C15H10.C2H3N.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;1-2-3;;;/h9-13H,7-8H2,1-6H3;1-9,11H;1H3;2*1H;/q-1;;;;;+2/p-2
• InChIKey: KQBVPPMZMNIIJC-UHFFFAOYSA-L
• XLogP: 10.09
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.74
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?

The IUPAC name of acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium (CID 154612121) is acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium.

What is the SMILES notation for acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?

The canonical SMILES for acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium is CC#N.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 acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?

The InChIKey is KQBVPPMZMNIIJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27N2.C15H10.C2H3N.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;1-2-3;;;/h9-13H,7-8H2,1-6H3;1-9,11H;1H3;2*1H;/q-1;;;;;+2/p-2.

What are the key properties of acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium?

acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium has a molecular weight of 710.74 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium is sourced from PubChem (CID 154612121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).