bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone

C25H32Br2O — CID 151917256

IUPACbis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(Br)C=CC=CC1C1CCCCC1)C1(Br)C=CC=CC1C1CCCCC1
InChIInChI=1S/C25H32Br2O/c26-24(17-9-7-15-21(24)19-11-3-1-4-12-19)23(28)25(27)18-10-8-16-22(25)20-13-5-2-6-14-20/h7-10,15-22H,1-6,11-14H2
InChIKeySWACHPXTFLZERQ-UHFFFAOYSA-N
MW508.34 g/mol
LogP7.47
Rot. Bonds4

About bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone

bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 151917256) has the molecular formula C25H32Br2O and a molecular weight of 508.34 g/mol. Its IUPAC name is bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID151917256
Molecular FormulaC25H32Br2O
Molecular Weight508.34 g/mol
Exact Mass506.08
IUPAC Namebis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1(Br)C=CC=CC1C1CCCCC1)C1(Br)C=CC=CC1C1CCCCC1
InChIInChI=1S/C25H32Br2O/c26-24(17-9-7-15-21(24)19-11-3-1-4-12-19)23(28)25(27)18-10-8-16-22(25)20-13-5-2-6-14-20/h7-10,15-22H,1-6,11-14H2
InChIKeySWACHPXTFLZERQ-UHFFFAOYSA-N
XLogP7.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.34
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone with MolForge

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Related Compounds

6-cyclohexyl-1-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 155797646
6-cyclohexyl-5-ethenyl-5-phenylsulfanylcyclohexa-1,3-diene
CID 141423884
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-cyclopenta-1,3-diene]
CID 59742037
6-bromo-6-iodocyclohexa-2,4-diene-1-carboxamide
CID 139434519
2-cyclohexyl-2,3,3a,7a-tetrahydro-1H-indene
CID 123436446
acetic acid;cyclohexylcyclohexane
CID 67293698
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
CID 71401425
N,N-dicyclohexylcyclopenta-2,4-diene-1-carboxamide
CID 101089270

Frequently Asked Questions

What is the IUPAC name of bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone (CID 151917256) is bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone is O=C(C1(Br)C=CC=CC1C1CCCCC1)C1(Br)C=CC=CC1C1CCCCC1.
What is the InChIKey of bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is SWACHPXTFLZERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Br2O/c26-24(17-9-7-15-21(24)19-11-3-1-4-12-19)23(28)25(27)18-10-8-16-22(25)20-13-5-2-6-14-20/h7-10,15-22H,1-6,11-14H2.
What are the key properties of bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone?
bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 508.34 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-bromo-6-cyclohexylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 151917256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).