6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene

C46H66F4S — CID 141168970

About 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene

6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene (PubChem CID 141168970) has the molecular formula C46H66F4S and a molecular weight of 727.09 g/mol. Its IUPAC name is 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene
• PubChem CID: 141168970
• Molecular Formula: C46H66F4S
• Molecular Weight: 727.09 g/mol
• Exact Mass: 726.48
• IUPAC Name: 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene
• SMILES: CCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCC)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C46H66F4S/c1-3-5-7-31-9-17-35(18-10-31)37-21-13-33(14-22-37)29-39-43(27-25-41(47)45(39)49)51-44-28-26-42(48)46(50)40(44)30-34-15-23-38(24-16-34)36-19-11-32(12-20-36)8-6-4-2/h25-38,43-44H,3-24H2,1-2H3
• InChIKey: INQJZYJDNHVHIB-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.09
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene?

The IUPAC name of 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene (CID 141168970) is 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene.

What is the SMILES notation for 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene?

The canonical SMILES for 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene is CCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCC)CC4)CC3)CC2)CC1.

What is the InChIKey of 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene?

The InChIKey is INQJZYJDNHVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66F4S/c1-3-5-7-31-9-17-35(18-10-31)37-21-13-33(14-22-37)29-39-43(27-25-41(47)45(39)49)51-44-28-26-42(48)46(50)40(44)30-34-15-23-38(24-16-34)36-19-11-32(12-20-36)8-6-4-2/h25-38,43-44H,3-24H2,1-2H3.

What are the key properties of 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene?

6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene has a molecular weight of 727.09 g/mol, XLogP of 15.36, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-butylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 141168970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).