1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene

C36H46F2 — CID 101164574

IUPAC1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46F2/c1-3-5-7-9-10-12-14-16-29-17-21-31(22-18-29)32-25-27-34(28-26-32)36(38)35(37)33-23-19-30(20-24-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3/b36-35+
InChIKeySPDYMYPLFGGDPG-ULDVOPSXSA-N
MW516.76 g/mol
LogP11.92
Rot. Bonds17

About 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene

1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene (PubChem CID 101164574) has the molecular formula C36H46F2 and a molecular weight of 516.76 g/mol. Its IUPAC name is 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene.

Molecular Properties

Compound Name1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
PubChem CID101164574
Molecular FormulaC36H46F2
Molecular Weight516.76 g/mol
Exact Mass516.36
IUPAC Name1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
SMILESCCCCCCCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46F2/c1-3-5-7-9-10-12-14-16-29-17-21-31(22-18-29)32-25-27-34(28-26-32)36(38)35(37)33-23-19-30(20-24-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3/b36-35+
InChIKeySPDYMYPLFGGDPG-ULDVOPSXSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913
1-[(Z)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 22123920
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-(3,3-difluoroprop-2-enyl)-4-(4-octylphenyl)benzene
CID 19842694
1-(4,4-difluorobut-3-enyl)-4-(4-nonylphenyl)benzene
CID 19842723
1-(2,2-difluoroethenyl)-4-(4-hexylphenyl)benzene
CID 14573367
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
2-[1,2-difluoro-2-(4-propylphenyl)ethenyl]-6-pentylnaphthalene
CID 139862213
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene?
The IUPAC name of 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene (CID 101164574) is 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene.
What is the SMILES notation for 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene?
The canonical SMILES for 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene is CCCCCCCCCc1ccc(-c2ccc(/C(F)=C(\F)c3ccc(CCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene?
The InChIKey is SPDYMYPLFGGDPG-ULDVOPSXSA-N. The full InChI is InChI=1S/C36H46F2/c1-3-5-7-9-10-12-14-16-29-17-21-31(22-18-29)32-25-27-34(28-26-32)36(38)35(37)33-23-19-30(20-24-33)15-13-11-8-6-4-2/h17-28H,3-16H2,1-2H3/b36-35+.
What are the key properties of 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene?
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene has a molecular weight of 516.76 g/mol, XLogP of 11.92, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene is sourced from PubChem (CID 101164574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).