2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile

C28H24F3N — CID 22044556

IUPAC2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(C#N)c(F)c4)ccc32)c1
InChIInChI=1S/C28H24F3N/c1-2-3-4-5-6-7-18-8-10-21-19(14-18)9-11-24-23(21)13-12-22(28(24)31)20-15-26(29)25(17-32)27(30)16-20/h8-16H,2-7H2,1H3
InChIKeySYNFJIKWAQUWQE-UHFFFAOYSA-N
MW431.50 g/mol
LogP8.46
Rot. Bonds7

About 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile

2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile (PubChem CID 22044556) has the molecular formula C28H24F3N and a molecular weight of 431.50 g/mol. Its IUPAC name is 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
PubChem CID22044556
Molecular FormulaC28H24F3N
Molecular Weight431.50 g/mol
Exact Mass431.19
IUPAC Name2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile
SMILESCCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(C#N)c(F)c4)ccc32)c1
InChIInChI=1S/C28H24F3N/c1-2-3-4-5-6-7-18-8-10-21-19(14-18)9-11-24-23(21)13-12-22(28(24)31)20-15-26(29)25(17-32)27(30)16-20/h8-16H,2-7H2,1H3
InChIKeySYNFJIKWAQUWQE-UHFFFAOYSA-N
XLogP8.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
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
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731
2-(4-chloro-3,5-difluorophenyl)-7-ethyl-1-fluorophenanthrene
CID 139884406

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile (CID 22044556) is 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile is CCCCCCCc1ccc2c(ccc3c(F)c(-c4cc(F)c(C#N)c(F)c4)ccc32)c1.
What is the InChIKey of 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile?
The InChIKey is SYNFJIKWAQUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N/c1-2-3-4-5-6-7-18-8-10-21-19(14-18)9-11-24-23(21)13-12-22(28(24)31)20-15-26(29)25(17-32)27(30)16-20/h8-16H,2-7H2,1H3.
What are the key properties of 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile?
2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(1-fluoro-7-heptylphenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22044556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).