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

C19H19Br3 — CID 102333007

IUPAC1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](Br)C=C1Br
InChIInChI=1S/C19H19Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9H,1-5H3
InChIKeyQKJCWFFGZVDAFV-UHFFFAOYSA-N
MW487.07 g/mol
LogP7.46
Rot. Bonds

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

1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene (PubChem CID 102333007) has the molecular formula C19H19Br3 and a molecular weight of 487.07 g/mol. Its IUPAC name is 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene
PubChem CID102333007
Molecular FormulaC19H19Br3
Molecular Weight487.07 g/mol
Exact Mass483.90
IUPAC Name1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](Br)C=C1Br
InChIInChI=1S/C19H19Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9H,1-5H3
InChIKeyQKJCWFFGZVDAFV-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 57.46
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 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene?
The IUPAC name of 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene (CID 102333007) is 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene.
What is the SMILES notation for 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene?
The canonical SMILES for 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](Br)C=C1Br.
What is the InChIKey of 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene?
The InChIKey is QKJCWFFGZVDAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br3/c1-11-6-13(19(3,4)5)7-12(2)15(11)10-16-17(21)8-14(20)9-18(16)22/h6-9H,1-5H3.
What are the key properties of 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene?
1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene has a molecular weight of 487.07 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,4-diene is sourced from PubChem (CID 102333007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).