6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene

C55H52F2 — CID 18411080

IUPAC6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1.CCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1
InChIInChI=1S/C28H27F.C27H25F/c1-3-4-5-6-21-9-17-27-25(19-21)16-18-26(28(27)29)24-14-12-23(13-15-24)22-10-7-20(2)8-11-22;1-3-4-5-20-8-16-26-24(18-20)15-17-25(27(26)28)23-13-11-22(12-14-23)21-9-6-19(2)7-10-21/h7-19H,3-6H2,1-2H3;6-18H,3-5H2,1-2H3
InChIKeyNOUVDNLZHWZJMA-UHFFFAOYSA-N
MW751.02 g/mol
LogP16.32
Rot. Bonds11

About 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene

6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene (PubChem CID 18411080) has the molecular formula C55H52F2 and a molecular weight of 751.02 g/mol. Its IUPAC name is 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene.

Molecular Properties

Compound Name6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
PubChem CID18411080
Molecular FormulaC55H52F2
Molecular Weight751.02 g/mol
Exact Mass750.40
IUPAC Name6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1.CCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1
InChIInChI=1S/C28H27F.C27H25F/c1-3-4-5-6-21-9-17-27-25(19-21)16-18-26(28(27)29)24-14-12-23(13-15-24)22-10-7-20(2)8-11-22;1-3-4-5-20-8-16-26-24(18-20)15-17-25(27(26)28)23-13-11-22(12-14-23)21-9-6-19(2)7-10-21/h7-19H,3-6H2,1-2H3;6-18H,3-5H2,1-2H3
InChIKeyNOUVDNLZHWZJMA-UHFFFAOYSA-N
XLogP16.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.02
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene?
The IUPAC name of 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene (CID 18411080) is 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene.
What is the SMILES notation for 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene?
The canonical SMILES for 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene is CCCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1.CCCCc1ccc2c(F)c(-c3ccc(-c4ccc(C)cc4)cc3)ccc2c1.
What is the InChIKey of 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene?
The InChIKey is NOUVDNLZHWZJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F.C27H25F/c1-3-4-5-6-21-9-17-27-25(19-21)16-18-26(28(27)29)24-14-12-23(13-15-24)22-10-7-20(2)8-11-22;1-3-4-5-20-8-16-26-24(18-20)15-17-25(27(26)28)23-13-11-22(12-14-23)21-9-6-19(2)7-10-21/h7-19H,3-6H2,1-2H3;6-18H,3-5H2,1-2H3.
What are the key properties of 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene?
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene has a molecular weight of 751.02 g/mol, XLogP of 16.32, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene is sourced from PubChem (CID 18411080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).