4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

C36H26F6N2O — CID 58383633

IUPAC4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H26F6N2O/c1-2-3-4-5-22-6-15-34(44-21-22)24-9-7-23(8-10-24)25-12-14-29(31(38)16-25)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-11-26(20-43)30(37)19-28/h6-19,21H,2-5H2,1H3
InChIKeyYTPPRJPLVKPNCS-UHFFFAOYSA-N
MW616.61 g/mol
LogP10.37
Rot. Bonds10

About 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile

4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (PubChem CID 58383633) has the molecular formula C36H26F6N2O and a molecular weight of 616.61 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
PubChem CID58383633
Molecular FormulaC36H26F6N2O
Molecular Weight616.61 g/mol
Exact Mass616.19
IUPAC Name4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H26F6N2O/c1-2-3-4-5-22-6-15-34(44-21-22)24-9-7-23(8-10-24)25-12-14-29(31(38)16-25)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-11-26(20-43)30(37)19-28/h6-19,21H,2-5H2,1H3
InChIKeyYTPPRJPLVKPNCS-UHFFFAOYSA-N
XLogP10.37
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile (CID 58383633) is 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(C#N)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
The InChIKey is YTPPRJPLVKPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6N2O/c1-2-3-4-5-22-6-15-34(44-21-22)24-9-7-23(8-10-24)25-12-14-29(31(38)16-25)27-17-32(39)35(33(40)18-27)36(41,42)45-28-13-11-26(20-43)30(37)19-28/h6-19,21H,2-5H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile?
4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile has a molecular weight of 616.61 g/mol, XLogP of 10.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 58383633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).