4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile

C26H24FN — CID 22044703

IUPAC4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCCCCc1ccc2c(c1F)CCc1cc(-c3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C26H24FN/c1-2-3-4-5-20-10-14-24-23-13-11-21(19-8-6-18(17-28)7-9-19)16-22(23)12-15-25(24)26(20)27/h6-11,13-14,16H,2-5,12,15H2,1H3
InChIKeyDGVRYKUJSKCYEV-UHFFFAOYSA-N
MW369.48 g/mol
LogP6.86
Rot. Bonds5

About 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile

4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile (PubChem CID 22044703) has the molecular formula C26H24FN and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
PubChem CID22044703
Molecular FormulaC26H24FN
Molecular Weight369.48 g/mol
Exact Mass369.19
IUPAC Name4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCCCCc1ccc2c(c1F)CCc1cc(-c3ccc(C#N)cc3)ccc1-2
InChIInChI=1S/C26H24FN/c1-2-3-4-5-20-10-14-24-23-13-11-21(19-8-6-18(17-28)7-9-19)16-22(23)12-15-25(24)26(20)27/h6-11,13-14,16H,2-5,12,15H2,1H3
InChIKeyDGVRYKUJSKCYEV-UHFFFAOYSA-N
XLogP6.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(8-fluoro-7-propyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045613
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045054
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22045048
4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045451
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-ynylphenyl)phenyl]benzene
CID 19013841
4-(2-pentylphenyl)benzonitrile
CID 69050973

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile (CID 22044703) is 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile is CCCCCc1ccc2c(c1F)CCc1cc(-c3ccc(C#N)cc3)ccc1-2.
What is the InChIKey of 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The InChIKey is DGVRYKUJSKCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN/c1-2-3-4-5-20-10-14-24-23-13-11-21(19-8-6-18(17-28)7-9-19)16-22(23)12-15-25(24)26(20)27/h6-11,13-14,16H,2-5,12,15H2,1H3.
What are the key properties of 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile has a molecular weight of 369.48 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22044703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).