4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene

C56H78F4O — CID 67725054

IUPAC4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene
SMILESCCCCCCCCCC1(C2(c3ccc(F)c(F)c3)C=CC(COCC3C=CC(c4ccc(F)c(F)c4)(C4(CCCCCCCCC)CCCCC4)C=C3)C=C2)CCCCC1
InChIInChI=1S/C56H78F4O/c1-3-5-7-9-11-13-17-31-53(33-19-15-20-34-53)55(47-23-25-49(57)51(59)41-47)37-27-45(28-38-55)43-61-44-46-29-39-56(40-30-46,48-24-26-50(58)52(60)42-48)54(35-21-16-22-36-54)32-18-14-12-10-8-6-4-2/h23-30,37-42,45-46H,3-22,31-36,43-44H2,1-2H3
InChIKeyZYKJJRSHOSTZKR-UHFFFAOYSA-N
MW843.23 g/mol
LogP17.10
Rot. Bonds24

About 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene

4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene (PubChem CID 67725054) has the molecular formula C56H78F4O and a molecular weight of 843.23 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene
PubChem CID67725054
Molecular FormulaC56H78F4O
Molecular Weight843.23 g/mol
Exact Mass842.60
IUPAC Name4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene
SMILESCCCCCCCCCC1(C2(c3ccc(F)c(F)c3)C=CC(COCC3C=CC(c4ccc(F)c(F)c4)(C4(CCCCCCCCC)CCCCC4)C=C3)C=C2)CCCCC1
InChIInChI=1S/C56H78F4O/c1-3-5-7-9-11-13-17-31-53(33-19-15-20-34-53)55(47-23-25-49(57)51(59)41-47)37-27-45(28-38-55)43-61-44-46-29-39-56(40-30-46,48-24-26-50(58)52(60)42-48)54(35-21-16-22-36-54)32-18-14-12-10-8-6-4-2/h23-30,37-42,45-46H,3-22,31-36,43-44H2,1-2H3
InChIKeyZYKJJRSHOSTZKR-UHFFFAOYSA-N
XLogP17.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.23
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene with MolForge

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Related Compounds

1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57011254
2-(3,4-difluorophenyl)-2-propylazepane
CID 79117432
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
CID 19380768
CID 19380768
(1-pentylcyclohexyl)methyl 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
CID 57297999
4-ethoxy-2-fluoro-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57136111
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
1-hexyl-1-(methoxymethyl)cyclopentane
CID 143807105
1-[1-(3,4-difluorophenyl)cyclohexyl]-N,N-dimethylmethanamine
CID 53321081

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene (CID 67725054) is 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene is CCCCCCCCCC1(C2(c3ccc(F)c(F)c3)C=CC(COCC3C=CC(c4ccc(F)c(F)c4)(C4(CCCCCCCCC)CCCCC4)C=C3)C=C2)CCCCC1.
What is the InChIKey of 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene?
The InChIKey is ZYKJJRSHOSTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78F4O/c1-3-5-7-9-11-13-17-31-53(33-19-15-20-34-53)55(47-23-25-49(57)51(59)41-47)37-27-45(28-38-55)43-61-44-46-29-39-56(40-30-46,48-24-26-50(58)52(60)42-48)54(35-21-16-22-36-54)32-18-14-12-10-8-6-4-2/h23-30,37-42,45-46H,3-22,31-36,43-44H2,1-2H3.
What are the key properties of 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene?
4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene has a molecular weight of 843.23 g/mol, XLogP of 17.10, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4-difluorophenyl)-4-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]methoxymethyl]-1-(1-nonylcyclohexyl)cyclohexa-2,5-dien-1-yl]-1,2-difluorobenzene is sourced from PubChem (CID 67725054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).