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

C23H28Br2 — CID 101154445

IUPAC1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=C[C-]1Br
InChIInChI=1S/C23H28Br2/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/h9-12H,1-8H3
InChIKeyCWEXUZGSZJCJGF-UHFFFAOYSA-N
MW464.29 g/mol
LogP8.16
Rot. Bonds

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

1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene (PubChem CID 101154445) has the molecular formula C23H28Br2 and a molecular weight of 464.29 g/mol. Its IUPAC name is 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
PubChem CID101154445
Molecular FormulaC23H28Br2
Molecular Weight464.29 g/mol
Exact Mass462.06
IUPAC Name1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=C[C-]1Br
InChIInChI=1S/C23H28Br2/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/h9-12H,1-8H3
InChIKeyCWEXUZGSZJCJGF-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 58.16
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-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The IUPAC name of 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene (CID 101154445) is 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=CC(C(C)(C)C)=C[C-]1Br.
What is the InChIKey of 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
The InChIKey is CWEXUZGSZJCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Br2/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/h9-12H,1-8H3.
What are the key properties of 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene?
1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene has a molecular weight of 464.29 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-tert-butyl-6-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 101154445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).