6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride

C24H37Cl2OTi — CID 87976143

IUPAC6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCCOC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H37O.2ClH.Ti/c1-8-9-16-25-24(18-19-12-10-11-13-19)15-14-20(22(2,3)4)17-21(24)23(5,6)7;;;/h10,12,14,17H,8-9,11,15-16,18H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyRHEABYINRITXMF-UHFFFAOYSA-L
MW460.33 g/mol
LogP0.98
Rot. Bonds6

About 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride

6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976143) has the molecular formula C24H37Cl2OTi and a molecular weight of 460.33 g/mol. Its IUPAC name is 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87976143
Molecular FormulaC24H37Cl2OTi
Molecular Weight460.33 g/mol
Exact Mass459.17
IUPAC Name6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCCCOC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H37O.2ClH.Ti/c1-8-9-16-25-24(18-19-12-10-11-13-19)15-14-20(22(2,3)4)17-21(24)23(5,6)7;;;/h10,12,14,17H,8-9,11,15-16,18H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyRHEABYINRITXMF-UHFFFAOYSA-L
XLogP0.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976143) is 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride is CCCCOC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is RHEABYINRITXMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H37O.2ClH.Ti/c1-8-9-16-25-24(18-19-12-10-11-13-19)15-14-20(22(2,3)4)17-21(24)23(5,6)7;;;/h10,12,14,17H,8-9,11,15-16,18H2,1-7H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 460.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).