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

C22H33Cl2STi — CID 87975841

IUPAC1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCSC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H33S.2ClH.Ti/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7;;;/h9,11,13,15H,8,10,14,16H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyZABXEKPRSHDXQP-UHFFFAOYSA-L
MW448.35 g/mol
LogP0.91
Rot. Bonds4

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

1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975841) has the molecular formula C22H33Cl2STi and a molecular weight of 448.35 g/mol. Its IUPAC name is 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975841
Molecular FormulaC22H33Cl2STi
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCCSC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H33S.2ClH.Ti/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7;;;/h9,11,13,15H,8,10,14,16H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyZABXEKPRSHDXQP-UHFFFAOYSA-L
XLogP0.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 50.91
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 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975841) is 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is CCSC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is ZABXEKPRSHDXQP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H33S.2ClH.Ti/c1-8-23-22(16-17-11-9-10-12-17)14-13-18(20(2,3)4)15-19(22)21(5,6)7;;;/h9,11,13,15H,8,10,14,16H2,1-7H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride?
1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 448.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-6-(cyclopenta-1,4-dien-1-ylmethyl)-6-ethylsulfanylcyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).