[bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)

C41H56N3ScSi — CID 140878684

About [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)

[bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+) (PubChem CID 140878684) has the molecular formula C41H56N3ScSi and a molecular weight of 663.96 g/mol. Its IUPAC name is [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+).

Molecular Properties

• Compound Name: [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)
• PubChem CID: 140878684
• Molecular Formula: C41H56N3ScSi
• Molecular Weight: 663.96 g/mol
• Exact Mass: 663.38
• IUPAC Name: [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)
• SMILES: Cc1ccc([Si]([N-]C(C)(C)C)(c2ccc(C)cc2)C2CC(N3CCCC3)C3C=CC=CC32)cc1.[CH2-]c1ccccc1N(C)C.[CH3-].[Sc+3]
• InChI: InChI=1S/C31H41N2Si.C9H12N.CH3.Sc/c1-23-12-16-25(17-13-23)34(32-31(3,4)5,26-18-14-24(2)15-19-26)30-22-29(33-20-8-9-21-33)27-10-6-7-11-28(27)30;1-8-6-4-5-7-9(8)10(2)3;;/h6-7,10-19,27-30H,8-9,20-22H2,1-5H3;4-7H,1H2,2-3H3;1H3;/q3*-1;+3
• InChIKey: PLPZGSXKBRCYIQ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 20.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	8.51
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)?

The IUPAC name of [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+) (CID 140878684) is [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+).

What is the SMILES notation for [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)?

The canonical SMILES for [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+) is Cc1ccc([Si]([N-]C(C)(C)C)(c2ccc(C)cc2)C2CC(N3CCCC3)C3C=CC=CC32)cc1.[CH2-]c1ccccc1N(C)C.[CH3-].[Sc+3].

What is the InChIKey of [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)?

The InChIKey is PLPZGSXKBRCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N2Si.C9H12N.CH3.Sc/c1-23-12-16-25(17-13-23)34(32-31(3,4)5,26-18-14-24(2)15-19-26)30-22-29(33-20-8-9-21-33)27-10-6-7-11-28(27)30;1-8-6-4-5-7-9(8)10(2)3;;/h6-7,10-19,27-30H,8-9,20-22H2,1-5H3;4-7H,1H2,2-3H3;1H3;/q3*-1;+3.

What are the key properties of [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+)?

[bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+) has a molecular weight of 663.96 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [bis(4-methylphenyl)-(3-pyrrolidin-1-yl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silyl]-tert-butylazanide;carbanide;2-methanidyl-N,N-dimethylaniline;scandium(3+) is sourced from PubChem (CID 140878684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).