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

C99H110Cl4N7Ru2-3 — CID 158592422

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

tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine (PubChem CID 158592422) has the molecular formula C99H110Cl4N7Ru2-3 and a molecular weight of 1741.97 g/mol. Its IUPAC name is tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine.

Molecular Properties

• Compound Name: tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine
• PubChem CID: 158592422
• Molecular Formula: C99H110Cl4N7Ru2-3
• Molecular Weight: 1741.97 g/mol
• Exact Mass: 1740.57
• IUPAC Name: tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine
• SMILES: C.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccncc1
• InChI: InChI=1S/3C21H27N2.2C15H10.C5H5N.CH4.4ClH.2Ru/c3*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;;;;;/h3*9-13H,7-8H2,1-6H3;2*1-9,11H;1-5H;1H4;4*1H;;/q3*-1;;;;;;;;;2*+2/p-4
• InChIKey: JAJSTKZVXJCQIP-UHFFFAOYSA-J
• XLogP: 25.82
• TPSA: 32.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1741.97
LogP ≤ 5	25.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine (CID 158592422) is tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine.

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

The canonical SMILES for tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine is C.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.Cl[Ru](Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccncc1.

What is the InChIKey of tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine?

The InChIKey is JAJSTKZVXJCQIP-UHFFFAOYSA-J. The full InChI is InChI=1S/3C21H27N2.2C15H10.C5H5N.CH4.4ClH.2Ru/c3*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-2-4-6-5-3-1;;;;;;;/h3*9-13H,7-8H2,1-6H3;2*1-9,11H;1-5H;1H4;4*1H;;/q3*-1;;;;;;;;;2*+2/p-4.

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

tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine has a molecular weight of 1741.97 g/mol, XLogP of 25.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);bis(dichloro-(3-phenylinden-1-ylidene)ruthenium);methane;pyridine is sourced from PubChem (CID 158592422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).