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

C31H25F5 — CID 139846887

IUPAC1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H25F5/c1-2-3-4-5-6-7-20-9-14-25(28(33)17-20)23-13-12-22(27(32)18-23)11-8-21-10-15-26-24(16-21)19-29(34)31(36)30(26)35/h9-10,12-19H,2-7H2,1H3
InChIKeyQWEVYYMBXNFTJB-UHFFFAOYSA-N
MW492.53 g/mol
LogP9.11
Rot. Bonds7

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

1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139846887) has the molecular formula C31H25F5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139846887
Molecular FormulaC31H25F5
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1
InChIInChI=1S/C31H25F5/c1-2-3-4-5-6-7-20-9-14-25(28(33)17-20)23-13-12-22(27(32)18-23)11-8-21-10-15-26-24(16-21)19-29(34)31(36)30(26)35/h9-10,12-19H,2-7H2,1H3
InChIKeyQWEVYYMBXNFTJB-UHFFFAOYSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847102
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2,6-difluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847008
1,3-difluoro-6-[2-(2-fluoro-4-hexylphenyl)ethynyl]-2-(trifluoromethoxy)naphthalene
CID 142637977
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
1,2,3-trifluoro-6-[2-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139859043
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene (CID 139846887) is 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene is CCCCCCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is QWEVYYMBXNFTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5/c1-2-3-4-5-6-7-20-9-14-25(28(33)17-20)23-13-12-22(27(32)18-23)11-8-21-10-15-26-24(16-21)19-29(34)31(36)30(26)35/h9-10,12-19H,2-7H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene?
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 492.53 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139846887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).