6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile

C32H20N10 — CID 58831211

About 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile

6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile (PubChem CID 58831211) has the molecular formula C32H20N10 and a molecular weight of 544.58 g/mol. Its IUPAC name is 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile
• PubChem CID: 58831211
• Molecular Formula: C32H20N10
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.19
• IUPAC Name: 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2c(C)nn3c2n2nc(C)c(-c4ccc(C#N)cc4)c2n2nc(C)c(-c4ccc(C#N)cn4)c32)cc1
• InChI: InChI=1S/C32H20N10/c1-18-27(23-8-5-21(15-33)6-9-23)30-40(37-18)31-28(24-10-12-25(35-4)13-11-24)19(2)38-41(31)32-29(20(3)39-42(30)32)26-14-7-22(16-34)17-36-26/h5-14,17H,1-3H3
• InChIKey: PFGYCPFBJOYFFM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 116.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile (CID 58831211) is 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile is [C-]#[N+]c1ccc(-c2c(C)nn3c2n2nc(C)c(-c4ccc(C#N)cc4)c2n2nc(C)c(-c4ccc(C#N)cn4)c32)cc1.

What is the InChIKey of 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile?

The InChIKey is PFGYCPFBJOYFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N10/c1-18-27(23-8-5-21(15-33)6-9-23)30-40(37-18)31-28(24-10-12-25(35-4)13-11-24)19(2)38-41(31)32-29(20(3)39-42(30)32)26-14-7-22(16-34)17-36-26/h5-14,17H,1-3H3.

What are the key properties of 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile?

6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile has a molecular weight of 544.58 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(4-cyanophenyl)-13-(4-isocyanophenyl)-4,9,14-trimethyl-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58831211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).