2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium

C15H26Cl4NOTi — CID 134981946

IUPAC2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium
SMILESCC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1.CO.Cl[Ti](Cl)Cl
InChIInChI=1S/C14H22ClN.CH4O.3ClH.Ti/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6;1-2;;;;/h7-9,11H,1-6H3;2H,1H3;3*1H;/q;;;;;+3/p-3
InChIKeyKJQKOQDOPJUBMM-UHFFFAOYSA-K
MW426.06 g/mol
LogP6.26
Rot. Bonds

About 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium

2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium (PubChem CID 134981946) has the molecular formula C15H26Cl4NOTi and a molecular weight of 426.06 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium.

Molecular Properties

Compound Name2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium
PubChem CID134981946
Molecular FormulaC15H26Cl4NOTi
Molecular Weight426.06 g/mol
Exact Mass424.02
IUPAC Name2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium
SMILESCC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1.CO.Cl[Ti](Cl)Cl
InChIInChI=1S/C14H22ClN.CH4O.3ClH.Ti/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6;1-2;;;;/h7-9,11H,1-6H3;2H,1H3;3*1H;/q;;;;;+3/p-3
InChIKeyKJQKOQDOPJUBMM-UHFFFAOYSA-K
XLogP6.26
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.06
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,5-ditert-butyl-3-chloro-3H-azepine
CID 134981947

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium?
The IUPAC name of 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium (CID 134981946) is 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium.
What is the SMILES notation for 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium?
The canonical SMILES for 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium is CC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1.CO.Cl[Ti](Cl)Cl.
What is the InChIKey of 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium?
The InChIKey is KJQKOQDOPJUBMM-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H22ClN.CH4O.3ClH.Ti/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6;1-2;;;;/h7-9,11H,1-6H3;2H,1H3;3*1H;/q;;;;;+3/p-3.
What are the key properties of 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium?
2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium has a molecular weight of 426.06 g/mol, XLogP of 6.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium is sourced from PubChem (CID 134981946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).