3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene

C20H18Br2O2 — CID 62705205

IUPAC3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
SMILESCO[C@]1(c2ccc(Br)cc2)C=C[C@@](OC)(c2ccc(Br)cc2)C=C1
InChIInChI=1S/C20H18Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-14H,1-2H3/t19-,20+
InChIKeyGTDAJUBVEXHXAY-BGYRXZFFSA-N
MW450.17 g/mol
LogP5.72
Rot. Bonds4

About 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene

3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene (PubChem CID 62705205) has the molecular formula C20H18Br2O2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
PubChem CID62705205
Molecular FormulaC20H18Br2O2
Molecular Weight450.17 g/mol
Exact Mass447.97
IUPAC Name3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene
SMILESCO[C@]1(c2ccc(Br)cc2)C=C[C@@](OC)(c2ccc(Br)cc2)C=C1
InChIInChI=1S/C20H18Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-14H,1-2H3/t19-,20+
InChIKeyGTDAJUBVEXHXAY-BGYRXZFFSA-N
XLogP5.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene?
The IUPAC name of 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene (CID 62705205) is 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene.
What is the SMILES notation for 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene?
The canonical SMILES for 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene is CO[C@]1(c2ccc(Br)cc2)C=C[C@@](OC)(c2ccc(Br)cc2)C=C1.
What is the InChIKey of 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene?
The InChIKey is GTDAJUBVEXHXAY-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H18Br2O2/c1-23-19(15-3-7-17(21)8-4-15)11-13-20(24-2,14-12-19)16-5-9-18(22)10-6-16/h3-14H,1-2H3/t19-,20+.
What are the key properties of 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene?
3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene has a molecular weight of 450.17 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-bromophenyl)-3,6-dimethoxycyclohexa-1,4-diene is sourced from PubChem (CID 62705205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).