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

C21H21Br2+ — CID 101360151

IUPAC1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene
SMILESC=C=c1cc(Br)c(=C=C2C(C)=CC(C(C)(C)C)=C[C+]2C)c(Br)c1
InChIInChI=1S/C21H21Br2/c1-7-15-10-19(22)18(20(23)11-15)12-17-13(2)8-16(9-14(17)3)21(4,5)6/h8-11H,1H2,2-6H3/q+1
InChIKeyXAMMUWKOPACVJV-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.61
Rot. Bonds

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

1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene (PubChem CID 101360151) has the molecular formula C21H21Br2+ and a molecular weight of 433.21 g/mol. Its IUPAC name is 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene
PubChem CID101360151
Molecular FormulaC21H21Br2+
Molecular Weight433.21 g/mol
Exact Mass431.00
IUPAC Name1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene
SMILESC=C=c1cc(Br)c(=C=C2C(C)=CC(C(C)(C)C)=C[C+]2C)c(Br)c1
InChIInChI=1S/C21H21Br2/c1-7-15-10-19(22)18(20(23)11-15)12-17-13(2)8-16(9-14(17)3)21(4,5)6/h8-11H,1H2,2-6H3/q+1
InChIKeyXAMMUWKOPACVJV-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene?
The IUPAC name of 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene (CID 101360151) is 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene.
What is the SMILES notation for 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene?
The canonical SMILES for 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene is C=C=c1cc(Br)c(=C=C2C(C)=CC(C(C)(C)C)=C[C+]2C)c(Br)c1.
What is the InChIKey of 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene?
The InChIKey is XAMMUWKOPACVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2/c1-7-15-10-19(22)18(20(23)11-15)12-17-13(2)8-16(9-14(17)3)21(4,5)6/h8-11H,1H2,2-6H3/q+1.
What are the key properties of 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene?
1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene has a molecular weight of 433.21 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-3-ethenylidenecyclohexa-1,4-diene is sourced from PubChem (CID 101360151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).