2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium

C31H45Cl2OSiTi- — CID 156679945

About 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium

2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium (PubChem CID 156679945) has the molecular formula C31H45Cl2OSiTi- and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
• PubChem CID: 156679945
• Molecular Formula: C31H45Cl2OSiTi-
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium
• SMILES: CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2C=Cc3ccccc3C2C(C)[C@H]1C.Cl[Ti]Cl.[CH3-]
• InChI: InChI=1S/C30H42OSi.CH3.2ClH.Ti/c1-9-32(10-2,26-18-19(3)17-25(28(26)31)30(6,7)8)29-21(5)20(4)27-23-14-12-11-13-22(23)15-16-24(27)29;;;;/h11-18,20-21,24,27,29,31H,9-10H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2/t20?,21-,24?,27?,29?;;;;/m1..../s1
• InChIKey: HVGBRTNFJLVBQT-TYHYLFHTSA-L
• XLogP: 9.60
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
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 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?

The IUPAC name of 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium (CID 156679945) is 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium.

What is the SMILES notation for 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?

The canonical SMILES for 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium is CC[Si](CC)(c1cc(C)cc(C(C)(C)C)c1O)C1C2C=Cc3ccccc3C2C(C)[C@H]1C.Cl[Ti]Cl.[CH3-].

What is the InChIKey of 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?

The InChIKey is HVGBRTNFJLVBQT-TYHYLFHTSA-L. The full InChI is InChI=1S/C30H42OSi.CH3.2ClH.Ti/c1-9-32(10-2,26-18-19(3)17-25(28(26)31)30(6,7)8)29-21(5)20(4)27-23-14-12-11-13-22(23)15-16-24(27)29;;;;/h11-18,20-21,24,27,29,31H,9-10H2,1-8H3;1H3;2*1H;/q;-1;;;+2/p-2/t20?,21-,24?,27?,29?;;;;/m1..../s1.

What are the key properties of 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium?

2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium has a molecular weight of 580.56 g/mol, XLogP of 9.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[(2R)-1,2-dimethyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-diethylsilyl]-4-methylphenol;carbanide;dichlorotitanium is sourced from PubChem (CID 156679945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).