4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile

C36H9N15 — CID 156756799

IUPAC4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile
SMILESN#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c4c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c34)n2C#N)cc1C#N
InChIInChI=1S/C36H9N15/c37-10-22-4-1-19(7-25(22)13-40)34-46-28-31(49(34)16-43)29-33(51(18-45)35(47-29)20-2-5-23(11-38)26(8-20)14-41)30-32(28)50(17-44)36(48-30)21-3-6-24(12-39)27(9-21)15-42/h1-9H
InChIKeyAOJHGWQCPDSLPQ-UHFFFAOYSA-N
MW651.57 g/mol
LogP4.95
Rot. Bonds3

About 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile

4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile (PubChem CID 156756799) has the molecular formula C36H9N15 and a molecular weight of 651.57 g/mol. Its IUPAC name is 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile.

Molecular Properties

Compound Name4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile
PubChem CID156756799
Molecular FormulaC36H9N15
Molecular Weight651.57 g/mol
Exact Mass651.12
IUPAC Name4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile
SMILESN#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c4c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c34)n2C#N)cc1C#N
InChIInChI=1S/C36H9N15/c37-10-22-4-1-19(7-25(22)13-40)34-46-28-31(49(34)16-43)29-33(51(18-45)35(47-29)20-2-5-23(11-38)26(8-20)14-41)30-32(28)50(17-44)36(48-30)21-3-6-24(12-39)27(9-21)15-42/h1-9H
InChIKeyAOJHGWQCPDSLPQ-UHFFFAOYSA-N
XLogP4.95
TPSA267.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile?
The IUPAC name of 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile (CID 156756799) is 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile.
What is the SMILES notation for 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile?
The canonical SMILES for 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile is N#Cc1ccc(-c2nc3c(c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c4c4nc(-c5ccc(C#N)c(C#N)c5)n(C#N)c34)n2C#N)cc1C#N.
What is the InChIKey of 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile?
The InChIKey is AOJHGWQCPDSLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H9N15/c37-10-22-4-1-19(7-25(22)13-40)34-46-28-31(49(34)16-43)29-33(51(18-45)35(47-29)20-2-5-23(11-38)26(8-20)14-41)30-32(28)50(17-44)36(48-30)21-3-6-24(12-39)27(9-21)15-42/h1-9H.
What are the key properties of 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile?
4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile has a molecular weight of 651.57 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris(3,4-dicyanophenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene-3,8,13-tricarbonitrile is sourced from PubChem (CID 156756799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).