(3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)

C43H63N2OScSi — CID 140540555

About (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)

(3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+) (PubChem CID 140540555) has the molecular formula C43H63N2OScSi and a molecular weight of 697.03 g/mol. Its IUPAC name is (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+).

Molecular Properties

• Compound Name: (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)
• PubChem CID: 140540555
• Molecular Formula: C43H63N2OScSi
• Molecular Weight: 697.03 g/mol
• Exact Mass: 696.43
• IUPAC Name: (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)
• SMILES: CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1OC)c1c(C)c(C)c(C)[c-]1C.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[Sc+3]
• InChI: InChI=1S/C25H39OSi.2C9H12N.Sc/c1-12-27(13-2,24-19(6)17(4)18(5)20(24)7)22-15-16(3)14-21(23(22)26-11)25(8,9)10;2*1-8-6-4-5-7-9(8)10(2)3;/h14-15H,12-13H2,1-11H3;2*4-7H,1H2,2-3H3;/q3*-1;+3
• InChIKey: CJTUPAJHZXFLQL-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.03
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)?

The IUPAC name of (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+) (CID 140540555) is (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+).

What is the SMILES notation for (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)?

The canonical SMILES for (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+) is CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1OC)c1c(C)c(C)c(C)[c-]1C.[CH2-]c1ccccc1N(C)C.[CH2-]c1ccccc1N(C)C.[Sc+3].

What is the InChIKey of (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)?

The InChIKey is CJTUPAJHZXFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39OSi.2C9H12N.Sc/c1-12-27(13-2,24-19(6)17(4)18(5)20(24)7)22-15-16(3)14-21(23(22)26-11)25(8,9)10;2*1-8-6-4-5-7-9(8)10(2)3;/h14-15H,12-13H2,1-11H3;2*4-7H,1H2,2-3H3;/q3*-1;+3.

What are the key properties of (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+)?

(3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+) has a molecular weight of 697.03 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-2-methoxy-5-methylphenyl)-diethyl-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;bis(2-methanidyl-N,N-dimethylaniline);scandium(3+) is sourced from PubChem (CID 140540555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).