5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene

C50H74F4S — CID 141168977

IUPAC5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C50H74F4S/c1-3-5-7-9-11-35-13-21-39(22-14-35)41-25-17-37(18-26-41)33-43-47(31-29-45(51)49(43)53)55-48-32-30-46(52)50(54)44(48)34-38-19-27-42(28-20-38)40-23-15-36(16-24-40)12-10-8-6-4-2/h29-42,47-48H,3-28H2,1-2H3
InChIKeyQAQSMBDOLNPWTK-UHFFFAOYSA-N
MW783.20 g/mol
LogP16.92
Rot. Bonds16

About 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene

5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene (PubChem CID 141168977) has the molecular formula C50H74F4S and a molecular weight of 783.20 g/mol. Its IUPAC name is 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
PubChem CID141168977
Molecular FormulaC50H74F4S
Molecular Weight783.20 g/mol
Exact Mass782.54
IUPAC Name5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C50H74F4S/c1-3-5-7-9-11-35-13-21-39(22-14-35)41-25-17-37(18-26-41)33-43-47(31-29-45(51)49(43)53)55-48-32-30-46(52)50(54)44(48)34-38-19-27-42(28-20-38)40-23-15-36(16-24-40)12-10-8-6-4-2/h29-42,47-48H,3-28H2,1-2H3
InChIKeyQAQSMBDOLNPWTK-UHFFFAOYSA-N
XLogP16.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.20
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene with MolForge

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Related Compounds

5-[4,5-Difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-methylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168969
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
5-[4,5-Difluoro-6-[[4-(4-propylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-propylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168971
5-[4,5-Difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-pentylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168972
5-[4,5-Difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-octylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168973
6-[[4-(4-Ethylcyclohexyl)cyclohexyl]methylidene]-5-[6-[[4-(4-ethylcyclohexyl)cyclohexyl]methylidene]-4,5-difluorocyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluorocyclohexa-1,3-diene
CID 141168976
5-[4,5-Difluoro-6-[[4-(4-nonylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-nonylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168978
5-[4,5-Difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-heptylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene
CID 141168979
1,5-Dicyclohexyl-3-(3,5-dicyclohexylcyclohexa-1,3-dien-1-yl)sulfanyl-6-methylcyclohexa-1,3-diene
CID 91487247
CID 132012733
CID 132012733

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?
The IUPAC name of 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene (CID 141168977) is 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?
The canonical SMILES for 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene is CCCCCCC1CCC(C2CCC(C=C3C(F)=C(F)C=CC3SC3C=CC(F)=C(F)C3=CC3CCC(C4CCC(CCCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?
The InChIKey is QAQSMBDOLNPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74F4S/c1-3-5-7-9-11-35-13-21-39(22-14-35)41-25-17-37(18-26-41)33-43-47(31-29-45(51)49(43)53)55-48-32-30-46(52)50(54)44(48)34-38-19-27-42(28-20-38)40-23-15-36(16-24-40)12-10-8-6-4-2/h29-42,47-48H,3-28H2,1-2H3.
What are the key properties of 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene?
5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene has a molecular weight of 783.20 g/mol, XLogP of 16.92, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-2,4-dien-1-yl]sulfanyl-1,2-difluoro-6-[[4-(4-hexylcyclohexyl)cyclohexyl]methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 141168977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).