[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium

C26H40Cl2N2SiTi-2 — CID 58634465

IUPAC[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium
SMILESCC(C)(C)c1ccc(C2=CC=CC3C2CCC3[Si](C)(C)N2CC[N-]CC2)cc1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C25H37N2Si.CH3.2ClH.Ti/c1-25(2,3)20-11-9-19(10-12-20)21-7-6-8-23-22(21)13-14-24(23)28(4,5)27-17-15-26-16-18-27;;;;/h6-12,22-24H,13-18H2,1-5H3;1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyDRYSYIUMUGNEFT-UHFFFAOYSA-L
MW527.48 g/mol
LogP8.05
Rot. Bonds3

About [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium

[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium (PubChem CID 58634465) has the molecular formula C26H40Cl2N2SiTi-2 and a molecular weight of 527.48 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium
PubChem CID58634465
Molecular FormulaC26H40Cl2N2SiTi-2
Molecular Weight527.48 g/mol
Exact Mass526.18
IUPAC Name[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium
SMILESCC(C)(C)c1ccc(C2=CC=CC3C2CCC3[Si](C)(C)N2CC[N-]CC2)cc1.Cl[Ti]Cl.[CH3-]
InChIInChI=1S/C25H37N2Si.CH3.2ClH.Ti/c1-25(2,3)20-11-9-19(10-12-20)21-7-6-8-23-22(21)13-14-24(23)28(4,5)27-17-15-26-16-18-27;;;;/h6-12,22-24H,13-18H2,1-5H3;1H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyDRYSYIUMUGNEFT-UHFFFAOYSA-L
XLogP8.05
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium?
The IUPAC name of [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium (CID 58634465) is [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium.
What is the SMILES notation for [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium?
The canonical SMILES for [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium is CC(C)(C)c1ccc(C2=CC=CC3C2CCC3[Si](C)(C)N2CC[N-]CC2)cc1.Cl[Ti]Cl.[CH3-].
What is the InChIKey of [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium?
The InChIKey is DRYSYIUMUGNEFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H37N2Si.CH3.2ClH.Ti/c1-25(2,3)20-11-9-19(10-12-20)21-7-6-8-23-22(21)13-14-24(23)28(4,5)27-17-15-26-16-18-27;;;;/h6-12,22-24H,13-18H2,1-5H3;1H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium?
[4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium has a molecular weight of 527.48 g/mol, XLogP of 8.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethyl-piperazin-4-id-1-ylsilane;carbanide;dichlorotitanium is sourced from PubChem (CID 58634465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).