2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

C35H28F6 — CID 139850584

IUPAC2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(CC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C35H28F6/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-19-30-29(20-26)18-17-28(34(30)38)16-14-27-21-32(36)31(33(37)22-27)23-35(39,40)41/h8-11,15,17-22H,2-7,23H2,1H3
InChIKeyIQIGLQFAHXHVRV-UHFFFAOYSA-N
MW562.60 g/mol
LogP9.67
Rot. Bonds7

About 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139850584) has the molecular formula C35H28F6 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID139850584
Molecular FormulaC35H28F6
Molecular Weight562.60 g/mol
Exact Mass562.21
IUPAC Name2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(CC(F)(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C35H28F6/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-19-30-29(20-26)18-17-28(34(30)38)16-14-27-21-32(36)31(33(37)22-27)23-35(39,40)41/h8-11,15,17-22H,2-7,23H2,1H3
InChIKeyIQIGLQFAHXHVRV-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]naphthalene
CID 139850421
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-[2-(4-pentylphenyl)ethynyl]-2-[4-(2,2,2-trifluoroethyl)phenyl]naphthalene
CID 139850799
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139850584) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(CC(F)(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The InChIKey is IQIGLQFAHXHVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6/c1-2-3-4-5-6-7-24-8-10-25(11-9-24)12-13-26-15-19-30-29(20-26)18-17-28(34(30)38)16-14-27-21-32(36)31(33(37)22-27)23-35(39,40)41/h8-11,15,17-22H,2-7,23H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 562.60 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).