(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene

C28H20Br2 — CID 601494

IUPAC(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
SMILESBrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(Br)c1ccccc1
InChIInChI=1S/C28H20Br2/c29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,30)24-19-11-4-12-20-24/h1-20H
InChIKeyJDAIDNGVHJAMQF-UHFFFAOYSA-N
MW516.28 g/mol
LogP8.19
Rot. Bonds4

About (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene

(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene (PubChem CID 601494) has the molecular formula C28H20Br2 and a molecular weight of 516.28 g/mol. Its IUPAC name is (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene.

Molecular Properties

Compound Name(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
PubChem CID601494
Molecular FormulaC28H20Br2
Molecular Weight516.28 g/mol
Exact Mass513.99
IUPAC Name(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
SMILESBrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(Br)c1ccccc1
InChIInChI=1S/C28H20Br2/c29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,30)24-19-11-4-12-20-24/h1-20H
InChIKeyJDAIDNGVHJAMQF-UHFFFAOYSA-N
XLogP8.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.28
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The IUPAC name of (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene (CID 601494) is (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene.
What is the SMILES notation for (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The canonical SMILES for (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene is BrC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(Br)c1ccccc1.
What is the InChIKey of (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The InChIKey is JDAIDNGVHJAMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2/c29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,30)24-19-11-4-12-20-24/h1-20H.
What are the key properties of (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
(1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene has a molecular weight of 516.28 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dibromo-2,3,4-triphenylcyclobut-2-en-1-yl)benzene is sourced from PubChem (CID 601494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).