[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C36H12F6N8 — CID 58012960

About [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 58012960) has the molecular formula C36H12F6N8 and a molecular weight of 670.54 g/mol. Its IUPAC name is [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• PubChem CID: 58012960
• Molecular Formula: C36H12F6N8
• Molecular Weight: 670.54 g/mol
• Exact Mass: 670.11
• IUPAC Name: [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1\c2cc(-c3ccc([N+]#[C-])cc3C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C#N)cc5C(F)(F)F)ccc4c3nc12
• InChI: InChI=1S/C36H12F6N8/c1-45-20-6-10-22(28(14-20)36(40,41)42)19-5-9-24-26(13-19)32(50-46-2)34-31(24)48-33-29(47-16-44)25-12-18(4-8-23(25)30(33)49-34)21-7-3-17(15-43)11-27(21)35(37,38)39/h3-14H/b47-29+,50-32+
• InChIKey: HCDVJHUJFGJUJM-FGNQBHFNSA-N
• XLogP: 8.88
• TPSA: 106.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.54
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The IUPAC name of [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 58012960) is [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

What is the SMILES notation for [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The canonical SMILES for [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3ccc([N+]#[C-])cc3C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C#N)cc5C(F)(F)F)ccc4c3nc12.

What is the InChIKey of [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The InChIKey is HCDVJHUJFGJUJM-FGNQBHFNSA-N. The full InChI is InChI=1S/C36H12F6N8/c1-45-20-6-10-22(28(14-20)36(40,41)42)19-5-9-24-26(13-19)32(50-46-2)34-31(24)48-33-29(47-16-44)25-12-18(4-8-23(25)30(33)49-34)21-7-3-17(15-43)11-27(21)35(37,38)39/h3-14H/b47-29+,50-32+.

What are the key properties of [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

[(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 670.54 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(20E)-7-[4-cyano-2-(trifluoromethyl)phenyl]-20-isocyanoimino-17-[4-isocyano-2-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58012960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).