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

C17H23Cl2OTi — CID 87976137

IUPAC1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCOC1(CC2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H23O.2ClH.Ti/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14;;;/h5,7-9,11H,6,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZMVNKSUSUHVNL-UHFFFAOYSA-L
MW362.14 g/mol
LogP-1.61
Rot. Bonds3

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

1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87976137) has the molecular formula C17H23Cl2OTi and a molecular weight of 362.14 g/mol. Its IUPAC name is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87976137
Molecular FormulaC17H23Cl2OTi
Molecular Weight362.14 g/mol
Exact Mass361.06
IUPAC Name1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCOC1(CC2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H23O.2ClH.Ti/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14;;;/h5,7-9,11H,6,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyNZMVNKSUSUHVNL-UHFFFAOYSA-L
XLogP-1.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride (CID 87976137) is 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride is COC1(CC2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is NZMVNKSUSUHVNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H23O.2ClH.Ti/c1-16(2,3)15-11-7-8-12-17(15,18-4)13-14-9-5-6-10-14;;;/h5,7-9,11H,6,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride?
1-tert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-methoxycyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 362.14 g/mol, XLogP of -1.61, 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-methoxycyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).