(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile

C36H9F11N8O — CID 159334093

About (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 159334093) has the molecular formula C36H9F11N8O and a molecular weight of 778.50 g/mol. Its IUPAC name is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 159334093
• Molecular Formula: C36H9F11N8O
• Molecular Weight: 778.50 g/mol
• Exact Mass: 778.07
• IUPAC Name: (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1ncc(-c4c(F)c(F)c(C)c(F)c4F)nc1C3)-c1ncc(-c3c(F)c(F)c(OC(F)(F)F)c(F)c3F)nc1C2
• InChI: InChI=1S/C36H9F11N8O/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)22-12(20(21(11)33)16(7-49)51-3)5-14-34(22)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+,20-16-
• InChIKey: LFHRDTSQBWDDPO-IBPVTIBFSA-N
• XLogP: 7.16
• TPSA: 117.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.50
LogP ≤ 5	7.16
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-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile (CID 159334093) is (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1ncc(-c4c(F)c(F)c(C)c(F)c4F)nc1C3)-c1ncc(-c3c(F)c(F)c(OC(F)(F)F)c(F)c3F)nc1C2.

What is the InChIKey of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is LFHRDTSQBWDDPO-IBPVTIBFSA-N. The full InChI is InChI=1S/C36H9F11N8O/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)22-12(20(21(11)33)16(7-49)51-3)5-14-34(22)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+,20-16-.

What are the key properties of (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 778.50 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-17-(2,3,5,6-tetrafluoro-4-methylphenyl)-7-[2,3,5,6-tetrafluoro-4-(trifluoromethoxy)phenyl]-5,8,15,18-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159334093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).