1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene

C37H41F — CID 139877511

IUPAC1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
SMILESCCCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C37H41F/c1-3-5-7-9-10-29-12-14-30(15-13-29)16-17-31-18-20-32(21-19-31)22-23-33-24-27-36-35(28-33)26-25-34(37(36)38)11-8-6-4-2/h12-15,18-21,24-28H,3-11,16-17H2,1-2H3
InChIKeyRGLQOTSXXVDVEX-UHFFFAOYSA-N
MW504.73 g/mol
LogP10.02
Rot. Bonds12

About 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene

1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene (PubChem CID 139877511) has the molecular formula C37H41F and a molecular weight of 504.73 g/mol. Its IUPAC name is 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
PubChem CID139877511
Molecular FormulaC37H41F
Molecular Weight504.73 g/mol
Exact Mass504.32
IUPAC Name1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
SMILESCCCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)cc1
InChIInChI=1S/C37H41F/c1-3-5-7-9-10-29-12-14-30(15-13-29)16-17-31-18-20-32(21-19-31)22-23-33-24-27-36-35(28-33)26-25-34(37(36)38)11-8-6-4-2/h12-15,18-21,24-28H,3-11,16-17H2,1-2H3
InChIKeyRGLQOTSXXVDVEX-UHFFFAOYSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 510.02
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

1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoro-2-hexylnaphthalene
CID 139877289
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene?
The IUPAC name of 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene (CID 139877511) is 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene.
What is the SMILES notation for 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene?
The canonical SMILES for 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene is CCCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)cc1.
What is the InChIKey of 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene?
The InChIKey is RGLQOTSXXVDVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F/c1-3-5-7-9-10-29-12-14-30(15-13-29)16-17-31-18-20-32(21-19-31)22-23-33-24-27-36-35(28-33)26-25-34(37(36)38)11-8-6-4-2/h12-15,18-21,24-28H,3-11,16-17H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene?
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene has a molecular weight of 504.73 g/mol, XLogP of 10.02, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene is sourced from PubChem (CID 139877511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).