2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

C24H2F10N2S2 — CID 139205838

IUPAC2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2-c2sc(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C24H2F10N2S2/c25-13-11(14(26)18(30)21(33)17(13)29)8-1-6-10(5(3-35)4-36)7-2-9(38-24(7)23(6)37-8)12-15(27)19(31)22(34)20(32)16(12)28/h1-2H
InChIKeyFFNRMAVLLBWUSZ-UHFFFAOYSA-N
MW572.41 g/mol
LogP8.36
Rot. Bonds2

About 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (PubChem CID 139205838) has the molecular formula C24H2F10N2S2 and a molecular weight of 572.41 g/mol. Its IUPAC name is 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
PubChem CID139205838
Molecular FormulaC24H2F10N2S2
Molecular Weight572.41 g/mol
Exact Mass571.95
IUPAC Name2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2-c2sc(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C24H2F10N2S2/c25-13-11(14(26)18(30)21(33)17(13)29)8-1-6-10(5(3-35)4-36)7-2-9(38-24(7)23(6)37-8)12-15(27)19(31)22(34)20(32)16(12)28/h1-2H
InChIKeyFFNRMAVLLBWUSZ-UHFFFAOYSA-N
XLogP8.36
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.41
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The IUPAC name of 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (CID 139205838) is 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3c(F)c(F)c(F)c(F)c3F)sc2-c2sc(-c3c(F)c(F)c(F)c(F)c3F)cc21.
What is the InChIKey of 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The InChIKey is FFNRMAVLLBWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H2F10N2S2/c25-13-11(14(26)18(30)21(33)17(13)29)8-1-6-10(5(3-35)4-36)7-2-9(38-24(7)23(6)37-8)12-15(27)19(31)22(34)20(32)16(12)28/h1-2H.
What are the key properties of 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile has a molecular weight of 572.41 g/mol, XLogP of 8.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is sourced from PubChem (CID 139205838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).