N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

C34H18N8S4 — CID 165086832

About N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 165086832) has the molecular formula C34H18N8S4 and a molecular weight of 666.84 g/mol. Its IUPAC name is N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

• Compound Name: N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
• PubChem CID: 165086832
• Molecular Formula: C34H18N8S4
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.05
• IUPAC Name: N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
• SMILES: [C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(-c6ccc(N=C(C#N)C#N)s6)sc45)=CC3C=2)s1
• InChI: InChI=1S/C34H18N8S4/c1-38-30(16-37)40-32-7-5-27(44-32)29-13-25-34(46-29)21-9-18-10-22-20(8-17(18)11-23(21)42(25)3)33-24(41(22)2)12-28(45-33)26-4-6-31(43-26)39-19(14-35)15-36/h4-13,17-18H,2-3H3
• InChIKey: ZNUDCIRROVRFBH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 110.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The IUPAC name of N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (CID 165086832) is N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

What is the SMILES notation for N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The canonical SMILES for N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(-c6ccc(N=C(C#N)C#N)s6)sc45)=CC3C=2)s1.

What is the InChIKey of N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

The InChIKey is ZNUDCIRROVRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N8S4/c1-38-30(16-37)40-32-7-5-27(44-32)29-13-25-34(46-29)21-9-18-10-22-20(8-17(18)11-23(21)42(25)3)33-24(41(22)2)12-28(45-33)26-4-6-31(43-26)39-19(14-35)15-36/h4-13,17-18H,2-3H3.

What are the key properties of N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?

N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 666.84 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 165086832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).