N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

C26H10N8S5 — CID 165009755

IUPACN-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3sc4c(C)c5nc(-c6ccc(N=C(C#N)C#N)s6)sc5c(C)c4c3s2)s1
InChIInChI=1S/C26H10N8S5/c1-11-19-21(37-26-23(19)39-25(34-26)15-5-7-18(36-15)32-16(10-29)30-3)12(2)20-22(11)38-24(33-20)14-4-6-17(35-14)31-13(8-27)9-28/h4-7H,1-2H3
InChIKeyZTSDJGKWCGAUGL-UHFFFAOYSA-N
MW594.76 g/mol
LogP8.79
Rot. Bonds4

About N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 165009755) has the molecular formula C26H10N8S5 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID165009755
Molecular FormulaC26H10N8S5
Molecular Weight594.76 g/mol
Exact Mass593.96
IUPAC NameN-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1ccc(-c2nc3sc4c(C)c5nc(-c6ccc(N=C(C#N)C#N)s6)sc5c(C)c4c3s2)s1
InChIInChI=1S/C26H10N8S5/c1-11-19-21(37-26-23(19)39-25(34-26)15-5-7-18(36-15)32-16(10-29)30-3)12(2)20-22(11)38-24(33-20)14-4-6-17(35-14)31-13(8-27)9-28/h4-7H,1-2H3
InChIKeyZTSDJGKWCGAUGL-UHFFFAOYSA-N
XLogP8.79
TPSA126.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide (CID 165009755) is N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1ccc(-c2nc3sc4c(C)c5nc(-c6ccc(N=C(C#N)C#N)s6)sc5c(C)c4c3s2)s1.
What is the InChIKey of N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is ZTSDJGKWCGAUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N8S5/c1-11-19-21(37-26-23(19)39-25(34-26)15-5-7-18(36-15)32-16(10-29)30-3)12(2)20-22(11)38-24(33-20)14-4-6-17(35-14)31-13(8-27)9-28/h4-7H,1-2H3.
What are the key properties of N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 594.76 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[5-(dicyanomethylideneamino)thiophen-2-yl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-12-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 165009755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).