3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene

C23H29Br2+ — CID 136864032

IUPAC3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=CC1Br
InChIInChI=1S/C23H29Br2/c1-14-9-16(22(3,4)5)10-15(2)18(14)13-19-20(24)11-17(12-21(19)25)23(6,7)8/h9-12,20H,1-8H3/q+1
InChIKeyYXJBAMZVYMNQJH-UHFFFAOYSA-N
MW465.29 g/mol
LogP7.99
Rot. Bonds

About 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene

3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 136864032) has the molecular formula C23H29Br2+ and a molecular weight of 465.29 g/mol. Its IUPAC name is 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene
PubChem CID136864032
Molecular FormulaC23H29Br2+
Molecular Weight465.29 g/mol
Exact Mass463.06
IUPAC Name3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=CC1Br
InChIInChI=1S/C23H29Br2/c1-14-9-16(22(3,4)5)10-15(2)18(14)13-19-20(24)11-17(12-21(19)25)23(6,7)8/h9-12,20H,1-8H3/q+1
InChIKeyYXJBAMZVYMNQJH-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.29
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene (CID 136864032) is 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=CC1Br.
What is the InChIKey of 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is YXJBAMZVYMNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Br2/c1-14-9-16(22(3,4)5)10-15(2)18(14)13-19-20(24)11-17(12-21(19)25)23(6,7)8/h9-12,20H,1-8H3/q+1.
What are the key properties of 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene?
3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 465.29 g/mol, XLogP of 7.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(2,6-dibromo-4-tert-butylcyclohexa-2,4-dien-1-ylidene)methylidene]-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 136864032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).