2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile

C38H13F9N6O4S2 — CID 153343096

IUPAC2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
SMILESCCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)c1ccc2c3c4c(=C(C#N)C#N)c5cc(S(=O)(=O)c6c(F)c(F)c(F)c(F)c6F)ccc5c=4[nH][nH]c=3c(=C(C#N)C#N)c2c1
InChIInChI=1S/C38H13F9N6O4S2/c1-2-17-26(39)27(40)29(42)32(45)37(17)58(54,55)15-3-5-18-20(7-15)23(14(11-50)12-51)36-24(18)25-22(13(9-48)10-49)21-8-16(4-6-19(21)35(25)52-53-36)59(56,57)38-33(46)30(43)28(41)31(44)34(38)47/h3-8,52-53H,2H2,1H3
InChIKeySOWNFQURKXZWMW-UHFFFAOYSA-N
MW852.68 g/mol
LogP5.97
Rot. Bonds5

About 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile

2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile (PubChem CID 153343096) has the molecular formula C38H13F9N6O4S2 and a molecular weight of 852.68 g/mol. Its IUPAC name is 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
PubChem CID153343096
Molecular FormulaC38H13F9N6O4S2
Molecular Weight852.68 g/mol
Exact Mass852.03
IUPAC Name2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
SMILESCCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)c1ccc2c3c4c(=C(C#N)C#N)c5cc(S(=O)(=O)c6c(F)c(F)c(F)c(F)c6F)ccc5c=4[nH][nH]c=3c(=C(C#N)C#N)c2c1
InChIInChI=1S/C38H13F9N6O4S2/c1-2-17-26(39)27(40)29(42)32(45)37(17)58(54,55)15-3-5-18-20(7-15)23(14(11-50)12-51)36-24(18)25-22(13(9-48)10-49)21-8-16(4-6-19(21)35(25)52-53-36)59(56,57)38-33(46)30(43)28(41)31(44)34(38)47/h3-8,52-53H,2H2,1H3
InChIKeySOWNFQURKXZWMW-UHFFFAOYSA-N
XLogP5.97
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.68
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile;ethane
CID 153343095
2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane
CID 153343086
2-[10-(dicyanomethylidene)-3-formylanthracen-9-ylidene]propanedinitrile
CID 71348274
3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107865863
2-[10-(dicyanomethylidene)-2-methylphenanthren-9-ylidene]propanedinitrile
CID 89262869
2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile
CID 144914118
4-[2-(3,4-dicyano-2,5,6-trifluorophenyl)ethyl]naphthalene-2-sulfonic acid
CID 118001256
ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
CID 53442961
ethanol;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonate
CID 44717641
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
6-(3-fluorophenyl)sulfonyl-1-propylnaphthalene
CID 174586242

Frequently Asked Questions

What is the IUPAC name of 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile (CID 153343096) is 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile is CCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)c1ccc2c3c4c(=C(C#N)C#N)c5cc(S(=O)(=O)c6c(F)c(F)c(F)c(F)c6F)ccc5c=4[nH][nH]c=3c(=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
The InChIKey is SOWNFQURKXZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H13F9N6O4S2/c1-2-17-26(39)27(40)29(42)32(45)37(17)58(54,55)15-3-5-18-20(7-15)23(14(11-50)12-51)36-24(18)25-22(13(9-48)10-49)21-8-16(4-6-19(21)35(25)52-53-36)59(56,57)38-33(46)30(43)28(41)31(44)34(38)47/h3-8,52-53H,2H2,1H3.
What are the key properties of 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile?
2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile has a molecular weight of 852.68 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-(dicyanomethylidene)-6-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-17-(2,3,4,5,6-pentafluorophenyl)sulfonyl-11,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile is sourced from PubChem (CID 153343096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).