[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate

C32H18F6N2OS — CID 143980125

IUPAC[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(SC#N)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C32H18F6N2OS/c1-18-2-10-29(40-16-18)22-14-27(35)31(28(36)15-22)32(37,38)41-23-7-3-19(4-8-23)20-5-9-24(25(33)12-20)21-6-11-30(42-17-39)26(34)13-21/h2-16H,1H3
InChIKeyCOGRYNRDIMVZQZ-UHFFFAOYSA-N
MW592.56 g/mol
LogP9.65
Rot. Bonds7

About [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate

[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate (PubChem CID 143980125) has the molecular formula C32H18F6N2OS and a molecular weight of 592.56 g/mol. Its IUPAC name is [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate.

Molecular Properties

Compound Name[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate
PubChem CID143980125
Molecular FormulaC32H18F6N2OS
Molecular Weight592.56 g/mol
Exact Mass592.10
IUPAC Name[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate
SMILESCc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(SC#N)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C32H18F6N2OS/c1-18-2-10-29(40-16-18)22-14-27(35)31(28(36)15-22)32(37,38)41-23-7-3-19(4-8-23)20-5-9-24(25(33)12-20)21-6-11-30(42-17-39)26(34)13-21/h2-16H,1H3
InChIKeyCOGRYNRDIMVZQZ-UHFFFAOYSA-N
XLogP9.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Methoxyphenyl)-(4-methylphenyl)sulfanylmethyl]pyridine
CID 45267684
2-[(4-Fluorophenyl)sulfanyl-(4-methoxyphenyl)methyl]pyridine
CID 71594972
6-(4-(tert-Butyl)phenyl)-5-(4-methoxyphenyl)-4-phenyl-3-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341883
3-(4-(tert-Butyl)phenyl)-4-(4-methoxyphenyl)-5-phenyl-6-(4-(trifluoromethyl)phenyl)-2,2'-bipyridine
CID 86341899
2-[(4-Methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
CID 11373531
2-(2,3,4,5,6-Pentafluorophenyl)-3-(4-phenylmethoxyphenyl)-6-pyridin-2-ylpyridine
CID 162398337
3-[4-(2-Ethylhexoxy)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
CID 162398338
3-(4-Decoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-6-pyridin-2-ylpyridine
CID 162398339
2-[(4-Methoxyphenyl)-phenylsulfanyl-methyl]pyridine
CID 71502322
5-(4-Difluoromethoxy-phenyl)-2-(4-pentyl-phenyl)-pyridine
CID 3092191
2-[4-[3-Fluoro-4-(5-methylheptoxy)phenyl]phenyl]-5-octylpyridine
CID 14496437
2-[4-[3-fluoro-4-[(5S)-5-methylheptoxy]phenyl]phenyl]-5-octylpyridine
CID 14496438

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate?
The IUPAC name of [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate (CID 143980125) is [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate.
What is the SMILES notation for [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate?
The canonical SMILES for [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate is Cc1ccc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(SC#N)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate?
The InChIKey is COGRYNRDIMVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2OS/c1-18-2-10-29(40-16-18)22-14-27(35)31(28(36)15-22)32(37,38)41-23-7-3-19(4-8-23)20-5-9-24(25(33)12-20)21-6-11-30(42-17-39)26(34)13-21/h2-16H,1H3.
What are the key properties of [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate?
[4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate has a molecular weight of 592.56 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl] thiocyanate is sourced from PubChem (CID 143980125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).