6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene

C33H29F — CID 139877504

IUPAC6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CC)ccc4c3F)cc2)cc1
InChIInChI=1S/C33H29F/c1-3-5-6-7-26-8-10-27(11-9-26)12-13-28-14-16-29(17-15-28)18-20-30-21-22-31-24-25(4-2)19-23-32(31)33(30)34/h8-11,14-17,19,21-24H,3-7H2,1-2H3
InChIKeyDPGNTCNGMMWYMM-UHFFFAOYSA-N
MW444.59 g/mol
LogP8.07
Rot. Bonds5

About 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene

6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139877504) has the molecular formula C33H29F and a molecular weight of 444.59 g/mol. Its IUPAC name is 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139877504
Molecular FormulaC33H29F
Molecular Weight444.59 g/mol
Exact Mass444.23
IUPAC Name6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CC)ccc4c3F)cc2)cc1
InChIInChI=1S/C33H29F/c1-3-5-6-7-26-8-10-27(11-9-26)12-13-28-14-16-29(17-15-28)18-20-30-21-22-31-24-25(4-2)19-23-32(31)33(30)34/h8-11,14-17,19,21-24H,3-7H2,1-2H3
InChIKeyDPGNTCNGMMWYMM-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 58.07
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-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
1-fluoro-6-hexyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139876672

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 139877504) is 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc4cc(CC)ccc4c3F)cc2)cc1.
What is the InChIKey of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is DPGNTCNGMMWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F/c1-3-5-6-7-26-8-10-27(11-9-26)12-13-28-14-16-29(17-15-28)18-20-30-21-22-31-24-25(4-2)19-23-32(31)33(30)34/h8-11,14-17,19,21-24H,3-7H2,1-2H3.
What are the key properties of 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene?
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 444.59 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139877504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).