(2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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

C36H13F7N8O — CID 158497239

About (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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 158497239) has the molecular formula C36H13F7N8O and a molecular weight of 706.54 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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: 158497239
• Molecular Formula: C36H13F7N8O
• Molecular Weight: 706.54 g/mol
• Exact Mass: 706.11
• IUPAC Name: (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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-])c3c1Cc1ncc(-c4cc(F)c(OC(F)(F)F)c(F)c4)nc1-3)-c1nc(-c3cc(F)c(C)c(F)c3)cnc1C2
• InChI: InChI=1S/C36H13F7N8O/c1-14-19(37)4-15(5-20(14)38)27-12-48-23-8-17-29(25(10-44)46-2)18-9-24-34(31(18)32(26(11-45)47-3)30(17)33(23)50-27)51-28(13-49-24)16-6-21(39)35(22(40)7-16)52-36(41,42)43/h4-7,12-13H,8-9H2,1H3/b29-25+,32-26+
• InChIKey: HJLHDESQIOSAPF-RWQPWDSUSA-N
• XLogP: 6.61
• TPSA: 117.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.54
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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 158497239) is (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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-])c3c1Cc1ncc(-c4cc(F)c(OC(F)(F)F)c(F)c4)nc1-3)-c1nc(-c3cc(F)c(C)c(F)c3)cnc1C2.

What is the InChIKey of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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 HJLHDESQIOSAPF-RWQPWDSUSA-N. The full InChI is InChI=1S/C36H13F7N8O/c1-14-19(37)4-15(5-20(14)38)27-12-48-23-8-17-29(25(10-44)46-2)18-9-24-34(31(18)32(26(11-45)47-3)30(17)33(23)50-27)51-28(13-49-24)16-6-21(39)35(22(40)7-16)52-36(41,42)43/h4-7,12-13H,8-9H2,1H3/b29-25+,32-26+.

What are the key properties of (2E)-2-[(2E)-2-[cyano(isocyano)methylidene]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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 706.54 g/mol, XLogP of 6.61, 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]-6-(3,5-difluoro-4-methylphenyl)-18-[3,5-difluoro-4-(trifluoromethoxy)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 158497239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).