dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

C40H49Cl2N2Ru- — CID 162458942

About dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (PubChem CID 162458942) has the molecular formula C40H49Cl2N2Ru- and a molecular weight of 729.82 g/mol. Its IUPAC name is dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
• PubChem CID: 162458942
• Molecular Formula: C40H49Cl2N2Ru-
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.23
• IUPAC Name: dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
• SMILES: CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.CN(Cc1ccccc1C=[Ru](Cl)Cl)c1ccccc1
• InChI: InChI=1S/C25H34N.C15H15N.2ClH.Ru/c1-18(2)21-14-11-15-22(19(3)4)23(21)26-17-25(7,16-24(26,5)6)20-12-9-8-10-13-20;1-13-8-6-7-9-14(13)12-16(2)15-10-4-3-5-11-15;;;/h8-15,17-19H,16H2,1-7H3;1,3-11H,12H2,2H3;2*1H;/q-1;;;;+2/p-2
• InChIKey: OPSJSUBUOKEUFK-UHFFFAOYSA-L
• XLogP: 11.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The IUPAC name of dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (CID 162458942) is dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

What is the SMILES notation for dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The canonical SMILES for dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is CC(C)c1cccc(C(C)C)c1N1[CH-]C(C)(c2ccccc2)CC1(C)C.CN(Cc1ccccc1C=[Ru](Cl)Cl)c1ccccc1.

What is the InChIKey of dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

The InChIKey is OPSJSUBUOKEUFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H34N.C15H15N.2ClH.Ru/c1-18(2)21-14-11-15-22(19(3)4)23(21)26-17-25(7,16-24(26,5)6)20-12-9-8-10-13-20;1-13-8-6-7-9-14(13)12-16(2)15-10-4-3-5-11-15;;;/h8-15,17-19H,16H2,1-7H3;1,3-11H,12H2,2H3;2*1H;/q-1;;;;+2/p-2.

What are the key properties of dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?

dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide has a molecular weight of 729.82 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro-[[2-[(N-methylanilino)methyl]phenyl]methylidene]ruthenium;1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is sourced from PubChem (CID 162458942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).