2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile

C26H29F2N — CID 22045269

IUPAC2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)cc3CCC2C1
InChIInChI=1S/C26H29F2N/c1-2-3-4-5-17-6-10-22-19(12-17)7-8-20-13-18(9-11-23(20)22)21-14-25(27)24(16-29)26(28)15-21/h9,11,13-15,17,19,22H,2-8,10,12H2,1H3
InChIKeyINBLJSGTGUELNT-UHFFFAOYSA-N
MW393.52 g/mol
LogP7.53
Rot. Bonds5

About 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile

2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile (PubChem CID 22045269) has the molecular formula C26H29F2N and a molecular weight of 393.52 g/mol. Its IUPAC name is 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
PubChem CID22045269
Molecular FormulaC26H29F2N
Molecular Weight393.52 g/mol
Exact Mass393.23
IUPAC Name2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)cc3CCC2C1
InChIInChI=1S/C26H29F2N/c1-2-3-4-5-17-6-10-22-19(12-17)7-8-20-13-18(9-11-23(20)22)21-14-25(27)24(16-29)26(28)15-21/h9,11,13-15,17,19,22H,2-8,10,12H2,1H3
InChIKeyINBLJSGTGUELNT-UHFFFAOYSA-N
XLogP7.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044689
7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22044803
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045338
3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene
CID 71170586
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22383166
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
2,6-difluoro-4-(1,1,3-trideuterio-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-2-yl)benzonitrile
CID 58839980
7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045643
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile (CID 22045269) is 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile is CCCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)cc3CCC2C1.
What is the InChIKey of 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile?
The InChIKey is INBLJSGTGUELNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N/c1-2-3-4-5-17-6-10-22-19(12-17)7-8-20-13-18(9-11-23(20)22)21-14-25(27)24(16-29)26(28)15-21/h9,11,13-15,17,19,22H,2-8,10,12H2,1H3.
What are the key properties of 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile?
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile has a molecular weight of 393.52 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 2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).