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

C26H26FN — CID 22045653

IUPAC2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1
InChIInChI=1S/C26H26FN/c1-2-3-4-5-18-6-12-24-21(14-18)8-9-22-15-19(11-13-25(22)24)20-7-10-23(17-28)26(27)16-20/h7-11,13,15-16,18H,2-6,12,14H2,1H3
InChIKeyWKECFHIYORMFAX-UHFFFAOYSA-N
MW371.50 g/mol
LogP7.20
Rot. Bonds5

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

2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (PubChem CID 22045653) has the molecular formula C26H26FN and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
PubChem CID22045653
Molecular FormulaC26H26FN
Molecular Weight371.50 g/mol
Exact Mass371.20
IUPAC Name2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1
InChIInChI=1S/C26H26FN/c1-2-3-4-5-18-6-12-24-21(14-18)8-9-22-15-19(11-13-25(22)24)20-7-10-23(17-28)26(27)16-20/h7-11,13,15-16,18H,2-6,12,14H2,1H3
InChIKeyWKECFHIYORMFAX-UHFFFAOYSA-N
XLogP7.20
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 ≤ 57.20
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
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22044726
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22044603

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (CID 22045653) is 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is CCCCCC1CCc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1.
What is the InChIKey of 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The InChIKey is WKECFHIYORMFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN/c1-2-3-4-5-18-6-12-24-21(14-18)8-9-22-15-19(11-13-25(22)24)20-7-10-23(17-28)26(27)16-20/h7-11,13,15-16,18H,2-6,12,14H2,1H3.
What are the key properties of 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile has a molecular weight of 371.50 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).