(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile

C36H9F11N8S — CID 158440871

About (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 158440871) has the molecular formula C36H9F11N8S and a molecular weight of 794.57 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 158440871
• Molecular Formula: C36H9F11N8S
• Molecular Weight: 794.57 g/mol
• Exact Mass: 794.05
• IUPAC Name: (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1nc(-c4c(F)c(F)c(SC(F)(F)F)c(F)c4F)cnc1-3)-c1ncc(-c3c(F)c(F)c(C)c(F)c3F)nc1C2
• InChI: InChI=1S/C36H9F11N8S/c1-10-25(37)27(39)23(28(40)26(10)38)17-8-52-33-13(54-17)4-11-19(15(6-48)50-2)12-5-14-34(21(12)22(20(11)33)16(7-49)51-3)53-9-18(55-14)24-29(41)31(43)35(32(44)30(24)42)56-36(45,46)47/h8-9H,4-5H2,1H3/b19-15+,22-16+
• InChIKey: HCUJSDUNCATALG-REQTXOKCSA-N
• XLogP: 7.88
• TPSA: 107.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.57
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile (CID 158440871) is (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\c2c(/c(=C(/C#N)[N+]#[C-])c3c1Cc1nc(-c4c(F)c(F)c(SC(F)(F)F)c(F)c4F)cnc1-3)-c1ncc(-c3c(F)c(F)c(C)c(F)c3F)nc1C2.

What is the InChIKey of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile?

The InChIKey is HCUJSDUNCATALG-REQTXOKCSA-N. The full InChI is InChI=1S/C36H9F11N8S/c1-10-25(37)27(39)23(28(40)26(10)38)17-8-52-33-13(54-17)4-11-19(15(6-48)50-2)12-5-14-34(21(12)22(20(11)33)16(7-49)51-3)53-9-18(55-14)24-29(41)31(43)35(32(44)30(24)42)56-36(45,46)47/h8-9H,4-5H2,1H3/b19-15+,22-16+.

What are the key properties of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 794.57 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-7-(2,3,5,6-tetrafluoro-4-methylphenyl)-17-[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-5,8,16,19-tetrazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaen-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158440871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).