5-bromo-5,6-diphenylcyclohexa-1,3-diene

C18H15Br — CID 159538084

IUPAC5-bromo-5,6-diphenylcyclohexa-1,3-diene
SMILESBrC1(c2ccccc2)C=CC=CC1c1ccccc1
InChIInChI=1S/C18H15Br/c19-18(16-11-5-2-6-12-16)14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,17H
InChIKeyMDVTXYXIXOCLMY-UHFFFAOYSA-N
MW311.22 g/mol
LogP5.19
Rot. Bonds2

About 5-bromo-5,6-diphenylcyclohexa-1,3-diene

5-bromo-5,6-diphenylcyclohexa-1,3-diene (PubChem CID 159538084) has the molecular formula C18H15Br and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-bromo-5,6-diphenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5,6-diphenylcyclohexa-1,3-diene
PubChem CID159538084
Molecular FormulaC18H15Br
Molecular Weight311.22 g/mol
Exact Mass310.04
IUPAC Name5-bromo-5,6-diphenylcyclohexa-1,3-diene
SMILESBrC1(c2ccccc2)C=CC=CC1c1ccccc1
InChIInChI=1S/C18H15Br/c19-18(16-11-5-2-6-12-16)14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,17H
InChIKeyMDVTXYXIXOCLMY-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.22
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
CID 70549664
[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate
CID 141318191
6-(hydroxymethyl)-6-phenylcyclohexa-2,4-dien-1-ol
CID 151601541
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
1-[(1R)-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]sulfonylaziridine
CID 141096612
1-dicyclohexylphosphanyl-N,N-dimethyl-6-phenylcyclohexa-2,4-dien-1-amine
CID 66746742
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
6-iodo-6-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 67579930
[(1R,3R)-2,2-dibromo-3-phenylcyclopropyl]benzene
CID 13149947
CID 157478328
CID 157478328
(6-bromocyclohexa-2,4-dien-1-yl)benzene
CID 126636127
5,5-dibromo-6-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87781266

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5,6-diphenylcyclohexa-1,3-diene (CID 159538084) is 5-bromo-5,6-diphenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5,6-diphenylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5,6-diphenylcyclohexa-1,3-diene is BrC1(c2ccccc2)C=CC=CC1c1ccccc1.
What is the InChIKey of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?
The InChIKey is MDVTXYXIXOCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br/c19-18(16-11-5-2-6-12-16)14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,17H.
What are the key properties of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?
5-bromo-5,6-diphenylcyclohexa-1,3-diene has a molecular weight of 311.22 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5,6-diphenylcyclohexa-1,3-diene is sourced from PubChem (CID 159538084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).