1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene

C41H52F4 — CID 143773050

About 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene

1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene (PubChem CID 143773050) has the molecular formula C41H52F4 and a molecular weight of 620.86 g/mol. Its IUPAC name is 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene
• PubChem CID: 143773050
• Molecular Formula: C41H52F4
• Molecular Weight: 620.86 g/mol
• Exact Mass: 620.40
• IUPAC Name: 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene
• SMILES: C/C=C/C1CCC(C2CC=C(C3=CC=C(c4ccc(C5=CC=C(CCCCCCCC)C(F)C5F)cc4)C(F)C3F)CC2)CC1
• InChI: InChI=1S/C41H52F4/c1-3-5-6-7-8-9-11-34-24-25-35(39(43)38(34)42)32-20-22-33(23-21-32)37-27-26-36(40(44)41(37)45)31-18-16-30(17-19-31)29-14-12-28(10-4-2)13-15-29/h4,10,18,20-30,38-41H,3,5-9,11-17,19H2,1-2H3/b10-4+
• InChIKey: FPJWSGXNYQJEHY-ONNFQVAWSA-N
• XLogP: 12.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.86
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene?

The IUPAC name of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene (CID 143773050) is 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene.

What is the SMILES notation for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene?

The canonical SMILES for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene is C/C=C/C1CCC(C2CC=C(C3=CC=C(c4ccc(C5=CC=C(CCCCCCCC)C(F)C5F)cc4)C(F)C3F)CC2)CC1.

What is the InChIKey of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene?

The InChIKey is FPJWSGXNYQJEHY-ONNFQVAWSA-N. The full InChI is InChI=1S/C41H52F4/c1-3-5-6-7-8-9-11-34-24-25-35(39(43)38(34)42)32-20-22-33(23-21-32)37-27-26-36(40(44)41(37)45)31-18-16-30(17-19-31)29-14-12-28(10-4-2)13-15-29/h4,10,18,20-30,38-41H,3,5-9,11-17,19H2,1-2H3/b10-4+.

What are the key properties of 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene?

1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene has a molecular weight of 620.86 g/mol, XLogP of 12.55, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5,6-difluoro-4-octylcyclohexa-1,3-dien-1-yl)phenyl]-5,6-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143773050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).