2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile

C24H14N6S3 — CID 164951286

About 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile

2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile (PubChem CID 164951286) has the molecular formula C24H14N6S3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile
• PubChem CID: 164951286
• Molecular Formula: C24H14N6S3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.04
• IUPAC Name: 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile
• SMILES: CC1(C)C(N=C(C#N)C#N)=CC2=C1c1sc3c(sc4cc(N=C(C#N)C#N)sc43)c1C2(C)C
• InChI: InChI=1S/C24H14N6S3/c1-23(2)13-5-15(29-11(7-25)8-26)24(3,4)17(13)20-18(23)21-22(33-20)19-14(31-21)6-16(32-19)30-12(9-27)10-28/h5-6H,1-4H3
• InChIKey: AFEGOSVAPDTPOB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 119.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile?

The IUPAC name of 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile (CID 164951286) is 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile.

What is the SMILES notation for 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile?

The canonical SMILES for 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile is CC1(C)C(N=C(C#N)C#N)=CC2=C1c1sc3c(sc4cc(N=C(C#N)C#N)sc43)c1C2(C)C.

What is the InChIKey of 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile?

The InChIKey is AFEGOSVAPDTPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N6S3/c1-23(2)13-5-15(29-11(7-25)8-26)24(3,4)17(13)20-18(23)21-22(33-20)19-14(31-21)6-16(32-19)30-12(9-27)10-28/h5-6H,1-4H3.

What are the key properties of 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile?

2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile has a molecular weight of 482.62 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile is sourced from PubChem (CID 164951286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).