1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride

C18H25Cl2OTi — CID 87975794

IUPAC1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCOC1(CC2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25O.2ClH.Ti/c1-14-10-11-18(19-5,13-15-8-6-7-9-15)16(12-14)17(2,3)4;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQHOZOQFKRMWPIX-UHFFFAOYSA-L
MW376.17 g/mol
LogP-1.22
Rot. Bonds3

About 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride

1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975794) has the molecular formula C18H25Cl2OTi and a molecular weight of 376.17 g/mol. Its IUPAC name is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975794
Molecular FormulaC18H25Cl2OTi
Molecular Weight376.17 g/mol
Exact Mass375.08
IUPAC Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCOC1(CC2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H25O.2ClH.Ti/c1-14-10-11-18(19-5,13-15-8-6-7-9-15)16(12-14)17(2,3)4;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyQHOZOQFKRMWPIX-UHFFFAOYSA-L
XLogP-1.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
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 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975794) is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride is COC1(CC2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is QHOZOQFKRMWPIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25O.2ClH.Ti/c1-14-10-11-18(19-5,13-15-8-6-7-9-15)16(12-14)17(2,3)4;;;/h6,8,10,12H,7,11,13H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride?
1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 376.17 g/mol, XLogP of -1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxy-3-methylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).