1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)

C27H42Cl2N3SiTi+ — CID 58634161

About 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)

1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) (PubChem CID 58634161) has the molecular formula C27H42Cl2N3SiTi+ and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+).

Molecular Properties

• Compound Name: 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
• PubChem CID: 58634161
• Molecular Formula: C27H42Cl2N3SiTi+
• Molecular Weight: 555.51 g/mol
• Exact Mass: 554.20
• IUPAC Name: 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)
• SMILES: CCC1CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC2C1[Si](C)(C)N1C[N-]C[N-]C1.Cl[Ti+4]Cl.[CH3-]
• InChI: InChI=1S/C26H39N3Si.CH3.2ClH.Ti/c1-7-19-15-24-22(20-11-13-21(14-12-20)26(2,3)4)9-8-10-23(24)25(19)30(5,6)29-17-27-16-28-18-29;;;;/h8-14,19,23-25H,7,15-18H2,1-6H3;1H3;2*1H;/q-2;-1;;;+6/p-2
• InChIKey: USWBIWYLXFYNBZ-UHFFFAOYSA-L
• XLogP: 8.94
• TPSA: 31.44 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	8.94
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 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?

The IUPAC name of 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) (CID 58634161) is 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+).

What is the SMILES notation for 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?

The canonical SMILES for 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) is CCC1CC2C(c3ccc(C(C)(C)C)cc3)=CC=CC2C1[Si](C)(C)N1C[N-]C[N-]C1.Cl[Ti+4]Cl.[CH3-].

What is the InChIKey of 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?

The InChIKey is USWBIWYLXFYNBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H39N3Si.CH3.2ClH.Ti/c1-7-19-15-24-22(20-11-13-21(14-12-20)26(2,3)4)9-8-10-23(24)25(19)30(5,6)29-17-27-16-28-18-29;;;;/h8-14,19,23-25H,7,15-18H2,1-6H3;1H3;2*1H;/q-2;-1;;;+6/p-2.

What are the key properties of 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+)?

1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) has a molecular weight of 555.51 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aza-3,5-diazanidacyclohex-1-yl-[4-(4-tert-butylphenyl)-2-ethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane;carbanide;dichlorotitanium(4+) is sourced from PubChem (CID 58634161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).