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

C24H37Cl2STi — CID 87975781

IUPAC1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC(C)(C)SC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H37S.2ClH.Ti/c1-21(2,3)19-14-15-24(25-23(7,8)9,17-18-12-10-11-13-18)20(16-19)22(4,5)6;;;/h10,12,14,16H,11,15,17H2,1-9H3;2*1H;/q-1;;;+3/p-2
InChIKeyIDEVYVSXWZCMBJ-UHFFFAOYSA-L
MW476.40 g/mol
LogP1.69
Rot. Bonds3

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

1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride (PubChem CID 87975781) has the molecular formula C24H37Cl2STi and a molecular weight of 476.40 g/mol. Its IUPAC name is 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
PubChem CID87975781
Molecular FormulaC24H37Cl2STi
Molecular Weight476.40 g/mol
Exact Mass475.15
IUPAC Name1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride
SMILESCC(C)(C)SC1(CC2=[C-]CC=C2)CC=C(C(C)(C)C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C24H37S.2ClH.Ti/c1-21(2,3)19-14-15-24(25-23(7,8)9,17-18-12-10-11-13-18)20(16-19)22(4,5)6;;;/h10,12,14,16H,11,15,17H2,1-9H3;2*1H;/q-1;;;+3/p-2
InChIKeyIDEVYVSXWZCMBJ-UHFFFAOYSA-L
XLogP1.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 51.69
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-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride (CID 87975781) is 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride is CC(C)(C)SC1(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-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
The InChIKey is IDEVYVSXWZCMBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H37S.2ClH.Ti/c1-21(2,3)19-14-15-24(25-23(7,8)9,17-18-12-10-11-13-18)20(16-19)22(4,5)6;;;/h10,12,14,16H,11,15,17H2,1-9H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride?
1,3-ditert-butyl-6-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride has a molecular weight of 476.40 g/mol, XLogP of 1.69, 3 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-tert-butylsulfanyl-6-(cyclopenta-1,4-dien-1-ylmethyl)cyclohexa-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87975781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).