3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene

C32H26I2 — CID 160620246

IUPAC3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene
SMILESCC1(c2ccc(-c3ccc(I)cc3)cc2)C=CC(C)(c2ccc(-c3ccc(I)cc3)cc2)C=C1
InChIInChI=1S/C32H26I2/c1-31(27-11-3-23(4-12-27)25-7-15-29(33)16-8-25)19-21-32(2,22-20-31)28-13-5-24(6-14-28)26-9-17-30(34)18-10-26/h3-22H,1-2H3
InChIKeyWSDYOTKLIIWSDU-UHFFFAOYSA-N
MW664.37 g/mol
LogP9.57
Rot. Bonds4

About 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene

3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene (PubChem CID 160620246) has the molecular formula C32H26I2 and a molecular weight of 664.37 g/mol. Its IUPAC name is 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene
PubChem CID160620246
Molecular FormulaC32H26I2
Molecular Weight664.37 g/mol
Exact Mass664.01
IUPAC Name3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene
SMILESCC1(c2ccc(-c3ccc(I)cc3)cc2)C=CC(C)(c2ccc(-c3ccc(I)cc3)cc2)C=C1
InChIInChI=1S/C32H26I2/c1-31(27-11-3-23(4-12-27)25-7-15-29(33)16-8-25)19-21-32(2,22-20-31)28-13-5-24(6-14-28)26-9-17-30(34)18-10-26/h3-22H,1-2H3
InChIKeyWSDYOTKLIIWSDU-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.37
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene (CID 160620246) is 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene is CC1(c2ccc(-c3ccc(I)cc3)cc2)C=CC(C)(c2ccc(-c3ccc(I)cc3)cc2)C=C1.
What is the InChIKey of 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene?
The InChIKey is WSDYOTKLIIWSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26I2/c1-31(27-11-3-23(4-12-27)25-7-15-29(33)16-8-25)19-21-32(2,22-20-31)28-13-5-24(6-14-28)26-9-17-30(34)18-10-26/h3-22H,1-2H3.
What are the key properties of 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene?
3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene has a molecular weight of 664.37 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[4-(4-iodophenyl)phenyl]-3,6-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 160620246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).