[(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium

C38H48Cl2N2SiTi-2 — CID 58634441

About [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium

[(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium (PubChem CID 58634441) has the molecular formula C38H48Cl2N2SiTi-2 and a molecular weight of 679.67 g/mol. Its IUPAC name is [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium.

Molecular Properties

• Compound Name: [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium
• PubChem CID: 58634441
• Molecular Formula: C38H48Cl2N2SiTi-2
• Molecular Weight: 679.67 g/mol
• Exact Mass: 678.25
• IUPAC Name: [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium
• SMILES: CC(C)(C)c1cc(C2=CC=C[C@@H]3C([Si](C)(C)N4c5ccccc5[N-]c5ccccc54)CC[C@H]23)cc(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-]
• InChI: InChI=1S/C37H45N2Si.CH3.2ClH.Ti/c1-36(2,3)26-22-25(23-27(24-26)37(4,5)6)28-14-13-15-30-29(28)20-21-35(30)40(7,8)39-33-18-11-9-16-31(33)38-32-17-10-12-19-34(32)39;;;;/h9-19,22-24,29-30,35H,20-21H2,1-8H3;1H3;2*1H;/q2*-1;;;+2/p-2/t29-,30+,35?;;;;/m1..../s1
• InChIKey: OJNTWEPDIQOIJS-KKFAOZKRSA-L
• XLogP: 13.15
• TPSA: 17.34 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium?

The IUPAC name of [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium (CID 58634441) is [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium.

What is the SMILES notation for [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium?

The canonical SMILES for [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium is CC(C)(C)c1cc(C2=CC=C[C@@H]3C([Si](C)(C)N4c5ccccc5[N-]c5ccccc54)CC[C@H]23)cc(C(C)(C)C)c1.Cl[Ti]Cl.[CH3-].

What is the InChIKey of [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium?

The InChIKey is OJNTWEPDIQOIJS-KKFAOZKRSA-L. The full InChI is InChI=1S/C37H45N2Si.CH3.2ClH.Ti/c1-36(2,3)26-22-25(23-27(24-26)37(4,5)6)28-14-13-15-30-29(28)20-21-35(30)40(7,8)39-33-18-11-9-16-31(33)38-32-17-10-12-19-34(32)39;;;;/h9-19,22-24,29-30,35H,20-21H2,1-8H3;1H3;2*1H;/q2*-1;;;+2/p-2/t29-,30+,35?;;;;/m1..../s1.

What are the key properties of [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium?

[(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium has a molecular weight of 679.67 g/mol, XLogP of 13.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,7aS)-4-(3,5-ditert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-phenazin-10-id-5-ylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).