benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride

C26H37Cl2OTi — CID 174408670

IUPACbenzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cccc(O)c1.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1
InChIInChI=1S/C10H14O.C9H13.C6H5.CH3.2ClH.Ti/c1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;/h4-7,11H,1-3H3;4,6H,5H2,1-3H3;1-5H;1H3;2*1H;/q;3*-1;;;+3
InChIKeyGACMQZSDMCBNML-UHFFFAOYSA-N
MW484.35 g/mol
LogP8.19
Rot. Bonds

About benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride

benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride (PubChem CID 174408670) has the molecular formula C26H37Cl2OTi and a molecular weight of 484.35 g/mol. Its IUPAC name is benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride.

Molecular Properties

Compound Namebenzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
PubChem CID174408670
Molecular FormulaC26H37Cl2OTi
Molecular Weight484.35 g/mol
Exact Mass483.17
IUPAC Namebenzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cccc(O)c1.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1
InChIInChI=1S/C10H14O.C9H13.C6H5.CH3.2ClH.Ti/c1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;/h4-7,11H,1-3H3;4,6H,5H2,1-3H3;1-5H;1H3;2*1H;/q;3*-1;;;+3
InChIKeyGACMQZSDMCBNML-UHFFFAOYSA-N
XLogP8.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride?
The IUPAC name of benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride (CID 174408670) is benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride.
What is the SMILES notation for benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride?
The canonical SMILES for benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)c1cccc(O)c1.Cl.Cl.[CH3-].[Ti+3].[c-]1ccccc1.
What is the InChIKey of benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride?
The InChIKey is GACMQZSDMCBNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C9H13.C6H5.CH3.2ClH.Ti/c1-10(2,3)8-5-4-6-9(11)7-8;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;;/h4-7,11H,1-3H3;4,6H,5H2,1-3H3;1-5H;1H3;2*1H;/q;3*-1;;;+3.
What are the key properties of benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride?
benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride has a molecular weight of 484.35 g/mol, XLogP of 8.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-tert-butylcyclopenta-1,3-diene;3-tert-butylphenol;carbanide;titanium(3+);dihydrochloride is sourced from PubChem (CID 174408670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).