2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile

C26H23F2N — CID 22045054

IUPAC2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCCCCc1cc2c(cc1F)-c1ccc(-c3ccc(C#N)c(F)c3)cc1CC2
InChIInChI=1S/C26H23F2N/c1-2-3-4-5-21-13-20-8-7-19-12-17(10-11-23(19)24(20)15-26(21)28)18-6-9-22(16-29)25(27)14-18/h6,9-15H,2-5,7-8H2,1H3
InChIKeyJTCAVIGNUUZDGJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP7.00
Rot. Bonds5

About 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile

2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile (PubChem CID 22045054) has the molecular formula C26H23F2N and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
PubChem CID22045054
Molecular FormulaC26H23F2N
Molecular Weight387.47 g/mol
Exact Mass387.18
IUPAC Name2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCCCCc1cc2c(cc1F)-c1ccc(-c3ccc(C#N)c(F)c3)cc1CC2
InChIInChI=1S/C26H23F2N/c1-2-3-4-5-21-13-20-8-7-19-12-17(10-11-23(19)24(20)15-26(21)28)18-6-9-22(16-29)25(27)14-18/h6,9-15H,2-5,7-8H2,1H3
InChIKeyJTCAVIGNUUZDGJ-UHFFFAOYSA-N
XLogP7.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 57.00
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-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22045048
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
4-(8-fluoro-7-propyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045613
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile (CID 22045054) is 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile is CCCCCc1cc2c(cc1F)-c1ccc(-c3ccc(C#N)c(F)c3)cc1CC2.
What is the InChIKey of 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
The InChIKey is JTCAVIGNUUZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N/c1-2-3-4-5-21-13-20-8-7-19-12-17(10-11-23(19)24(20)15-26(21)28)18-6-9-22(16-29)25(27)14-18/h6,9-15H,2-5,7-8H2,1H3.
What are the key properties of 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile?
2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile has a molecular weight of 387.47 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).