2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride

C23H34Cl2OTi — CID 158755314

IUPAC2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride
SMILESCC1=C(C)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(C)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C23H34O.2ClH.Ti/c1-13-14(2)16(4)20(15(13)3)18-11-17(22(5,6)7)12-19(21(18)24)23(8,9)10;;;/h11-12,20,24H,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyXZXSINFJUWZAEZ-UHFFFAOYSA-L
MW445.30 g/mol
LogP0.76
Rot. Bonds1

About 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride

2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride (PubChem CID 158755314) has the molecular formula C23H34Cl2OTi and a molecular weight of 445.30 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride
PubChem CID158755314
Molecular FormulaC23H34Cl2OTi
Molecular Weight445.30 g/mol
Exact Mass444.15
IUPAC Name2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride
SMILESCC1=C(C)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(C)=C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C23H34O.2ClH.Ti/c1-13-14(2)16(4)20(15(13)3)18-11-17(22(5,6)7)12-19(21(18)24)23(8,9)10;;;/h11-12,20,24H,1-10H3;2*1H;/q;;;+2/p-2
InChIKeyXZXSINFJUWZAEZ-UHFFFAOYSA-L
XLogP0.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 135046337
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
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CID 158661910
CID 158661910
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2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
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2,4-ditert-butyl-6-[(3R)-morpholin-3-yl]phenol;hydrochloride
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carbanide;2,4-ditert-butyl-6-[(2,3,4,5,6,7-hexamethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilyl]phenol;titanium(3+)
CID 171770986

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride?
The IUPAC name of 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride (CID 158755314) is 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride.
What is the SMILES notation for 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride?
The canonical SMILES for 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride is CC1=C(C)C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(C)=C1C.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride?
The InChIKey is XZXSINFJUWZAEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H34O.2ClH.Ti/c1-13-14(2)16(4)20(15(13)3)18-11-17(22(5,6)7)12-19(21(18)24)23(8,9)10;;;/h11-12,20,24H,1-10H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride?
2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride has a molecular weight of 445.30 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)phenol;titanium(2+);dichloride is sourced from PubChem (CID 158755314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).