4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile

C26H26FN — CID 22044603

IUPAC4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)cc4)ccc23)C1F
InChIInChI=1S/C26H26FN/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/h6-9,11-13,15-16,20,26H,2-5,10,14H2,1H3
InChIKeyOWESUTAWFLSXRO-UHFFFAOYSA-N
MW371.50 g/mol
LogP7.53
Rot. Bonds5

About 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile

4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (PubChem CID 22044603) has the molecular formula C26H26FN and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
PubChem CID22044603
Molecular FormulaC26H26FN
Molecular Weight371.50 g/mol
Exact Mass371.20
IUPAC Name4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)cc4)ccc23)C1F
InChIInChI=1S/C26H26FN/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/h6-9,11-13,15-16,20,26H,2-5,10,14H2,1H3
InChIKeyOWESUTAWFLSXRO-UHFFFAOYSA-N
XLogP7.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 57.53
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

2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045077
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883007
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
(1R,2R)-2-heptyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883189
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22044726
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
(1R,2R)-1-(4-fluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883115
(1R,2R)-1-(4-chloro-3,5-difluorophenyl)-2-hexyl-1,2,3,4-tetrahydrophenanthrene
CID 139883068
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (CID 22044603) is 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is CCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)cc4)ccc23)C1F.
What is the InChIKey of 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The InChIKey is OWESUTAWFLSXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN/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/h6-9,11-13,15-16,20,26H,2-5,10,14H2,1H3.
What are the key properties of 4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile has a molecular weight of 371.50 g/mol, XLogP of 7.53, 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-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22044603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).