[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane

C61H36ClF13N6O3S2+2 — CID 169108059

IUPAC[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane
SMILESFC(F)(F)c1ccc(Oc2ncc(-[n+]3ccc4ccc(-c5cccnc5Oc5ccc(S(F)(F)(F)(F)F)cc5)cc4c3)cc2-c2ccc3cc[n+](-c4cnc(Oc5ccc(S(F)(F)(F)(F)F)cc5)c(-c5ccc6c(Cl)nccc6c5)c4)cc3c2)cc1
InChIInChI=1S/C61H36ClF13N6O3S2/c62-57-53-20-7-41(28-42(53)21-25-76-57)56-32-47(34-79-60(56)84-50-14-18-52(19-15-50)86(71,72,73,74)75)81-27-23-38-4-6-40(30-44(38)36-81)55-31-46(33-78-59(55)83-48-10-8-45(9-11-48)61(63,64)65)80-26-22-37-3-5-39(29-43(37)35-80)54-2-1-24-77-58(54)82-49-12-16-51(17-13-49)85(66,67,68,69)70/h1-36H/q+2
InChIKeyIENBJJVDMWLDJU-UHFFFAOYSA-N
MW1247.56 g/mol
LogP20.64
Rot. Bonds13

About [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane

[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane (PubChem CID 169108059) has the molecular formula C61H36ClF13N6O3S2+2 and a molecular weight of 1247.56 g/mol. Its IUPAC name is [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane
PubChem CID169108059
Molecular FormulaC61H36ClF13N6O3S2+2
Molecular Weight1247.56 g/mol
Exact Mass1246.18
IUPAC Name[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane
SMILESFC(F)(F)c1ccc(Oc2ncc(-[n+]3ccc4ccc(-c5cccnc5Oc5ccc(S(F)(F)(F)(F)F)cc5)cc4c3)cc2-c2ccc3cc[n+](-c4cnc(Oc5ccc(S(F)(F)(F)(F)F)cc5)c(-c5ccc6c(Cl)nccc6c5)c4)cc3c2)cc1
InChIInChI=1S/C61H36ClF13N6O3S2/c62-57-53-20-7-41(28-42(53)21-25-76-57)56-32-47(34-79-60(56)84-50-14-18-52(19-15-50)86(71,72,73,74)75)81-27-23-38-4-6-40(30-44(38)36-81)55-31-46(33-78-59(55)83-48-10-8-45(9-11-48)61(63,64)65)80-26-22-37-3-5-39(29-43(37)35-80)54-2-1-24-77-58(54)82-49-12-16-51(17-13-49)85(66,67,68,69)70/h1-36H/q+2
InChIKeyIENBJJVDMWLDJU-UHFFFAOYSA-N
XLogP20.64
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.56
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane 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

6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine
CID 169108194
1-chloro-8-[4-(trifluoromethyl)phenoxy]isoquinoline
CID 125474197
3-(2-methylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine
CID 135235807
2-naphthalen-2-yl-5-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 169293608
3-(4-naphthalen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293864
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
3-(6-quinolin-8-yl-3-pyridinyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293945
2-[4-(trifluoromethyl)phenyl]-5-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 169293774
3-[2-[4-(1,1-difluoroethyl)phenoxy]-3-pyridinyl]-4-methoxy-5-methylpyridine
CID 135246966
ethane;ethyl 7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 169108248
2-(4-chlorophenoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-3-carboxamide
CID 2814314
7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]-1H-quinolin-4-one
CID 169108089

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane (CID 169108059) is [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane is FC(F)(F)c1ccc(Oc2ncc(-[n+]3ccc4ccc(-c5cccnc5Oc5ccc(S(F)(F)(F)(F)F)cc5)cc4c3)cc2-c2ccc3cc[n+](-c4cnc(Oc5ccc(S(F)(F)(F)(F)F)cc5)c(-c5ccc6c(Cl)nccc6c5)c4)cc3c2)cc1.
What is the InChIKey of [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane?
The InChIKey is IENBJJVDMWLDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36ClF13N6O3S2/c62-57-53-20-7-41(28-42(53)21-25-76-57)56-32-47(34-79-60(56)84-50-14-18-52(19-15-50)86(71,72,73,74)75)81-27-23-38-4-6-40(30-44(38)36-81)55-31-46(33-78-59(55)83-48-10-8-45(9-11-48)61(63,64)65)80-26-22-37-3-5-39(29-43(37)35-80)54-2-1-24-77-58(54)82-49-12-16-51(17-13-49)85(66,67,68,69)70/h1-36H/q+2.
What are the key properties of [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane?
[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 1247.56 g/mol, XLogP of 20.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 169108059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).