1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene

C29H21F5 — CID 139847308

IUPAC1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C29H21F5/c1-2-3-4-5-18-6-9-20(10-7-18)22-13-12-21(24(30)16-22)11-8-19-14-23-17-26(32)28(33)29(34)27(23)25(31)15-19/h6-7,9-10,12-17H,2-5H2,1H3
InChIKeyHABNRCYGGCYYRZ-UHFFFAOYSA-N
MW464.48 g/mol
LogP8.33
Rot. Bonds5

About 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene

1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene (PubChem CID 139847308) has the molecular formula C29H21F5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
PubChem CID139847308
Molecular FormulaC29H21F5
Molecular Weight464.48 g/mol
Exact Mass464.16
IUPAC Name1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C29H21F5/c1-2-3-4-5-18-6-9-20(10-7-18)22-13-12-21(24(30)16-22)11-8-19-14-23-17-26(32)28(33)29(34)27(23)25(31)15-19/h6-7,9-10,12-17H,2-5H2,1H3
InChIKeyHABNRCYGGCYYRZ-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 58.33
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

1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928
1,2,3,8-tetrafluoro-6-[2-(2-fluoro-4-propylphenyl)ethynyl]naphthalene
CID 139846766
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(2-fluoro-4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846620
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
2,3-difluoro-6-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139859006
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887

Frequently Asked Questions

What is the IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene (CID 139847308) is 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene is CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene?
The InChIKey is HABNRCYGGCYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5/c1-2-3-4-5-18-6-9-20(10-7-18)22-13-12-21(24(30)16-22)11-8-19-14-23-17-26(32)28(33)29(34)27(23)25(31)15-19/h6-7,9-10,12-17H,2-5H2,1H3.
What are the key properties of 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene?
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene has a molecular weight of 464.48 g/mol, XLogP of 8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139847308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).