2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one

C18H16Br2O — CID 171487235

IUPAC2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
SMILESO=C1C(=C2C=CC(Br)=CC2)CCCC1=C1C=CC(Br)=CC1
InChIInChI=1S/C18H16Br2O/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)21)13-6-10-15(20)11-7-13/h4,6,8-11H,1-3,5,7H2
InChIKeyTYHNDOULLTYOIA-UHFFFAOYSA-N
MW408.13 g/mol
LogP5.81
Rot. Bonds

About 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one

2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one (PubChem CID 171487235) has the molecular formula C18H16Br2O and a molecular weight of 408.13 g/mol. Its IUPAC name is 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
PubChem CID171487235
Molecular FormulaC18H16Br2O
Molecular Weight408.13 g/mol
Exact Mass405.96
IUPAC Name2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one
SMILESO=C1C(=C2C=CC(Br)=CC2)CCCC1=C1C=CC(Br)=CC1
InChIInChI=1S/C18H16Br2O/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)21)13-6-10-15(20)11-7-13/h4,6,8-11H,1-3,5,7H2
InChIKeyTYHNDOULLTYOIA-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.13
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one?
The IUPAC name of 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one (CID 171487235) is 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one.
What is the SMILES notation for 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one?
The canonical SMILES for 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one is O=C1C(=C2C=CC(Br)=CC2)CCCC1=C1C=CC(Br)=CC1.
What is the InChIKey of 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one?
The InChIKey is TYHNDOULLTYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O/c19-14-8-4-12(5-9-14)16-2-1-3-17(18(16)21)13-6-10-15(20)11-7-13/h4,6,8-11H,1-3,5,7H2.
What are the key properties of 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one?
2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one has a molecular weight of 408.13 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-bromocyclohexa-2,4-dien-1-ylidene)cyclohexan-1-one is sourced from PubChem (CID 171487235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).