1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium

C42H61Cl2N2ORu- — CID 59685354

About 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium

1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium (PubChem CID 59685354) has the molecular formula C42H61Cl2N2ORu- and a molecular weight of 781.94 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium.

Molecular Properties

• Compound Name: 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium
• PubChem CID: 59685354
• Molecular Formula: C42H61Cl2N2ORu-
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.32
• IUPAC Name: 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium
• SMILES: CC(C)(C)c1cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1.[CH2-][O+](c1ccccc1C=[Ru](Cl)Cl)C(C)C
• InChI: InChI=1S/C31H47N2.C11H14O.2ClH.Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-9(2)12(4)11-8-6-5-7-10(11)3;;;/h15-21H,13-14H2,1-12H3;3,5-9H,4H2,1-2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: DEPIDDZPAQDYAE-UHFFFAOYSA-L
• XLogP: 12.55
• TPSA: 9.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium (CID 59685354) is 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium.

What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium is CC(C)(C)c1cc(N2[CH-]N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1.[CH2-][O+](c1ccccc1C=[Ru](Cl)Cl)C(C)C.

What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

The InChIKey is DEPIDDZPAQDYAE-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H47N2.C11H14O.2ClH.Ru/c1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-9(2)12(4)11-8-6-5-7-10(11)3;;;/h15-21H,13-14H2,1-12H3;3,5-9H,4H2,1-2H3;2*1H;/q-1;;;;+2/p-2.

What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium?

1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium has a molecular weight of 781.94 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;dichloro-[[2-[methanidyl(propan-2-yl)oxonio]phenyl]methylidene]ruthenium is sourced from PubChem (CID 59685354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).