17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile

C37H21N5 — CID 168897040

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile

17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile (PubChem CID 168897040) has the molecular formula C37H21N5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile.

Molecular Properties

• Compound Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile
• PubChem CID: 168897040
• Molecular Formula: C37H21N5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)C1c3ccc(C#N)cc3C2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C37H21N5/c38-20-22-12-15-28-30(17-22)33-27-14-11-23(21-39)18-31(27)34(28)32-19-26(13-16-29(32)33)37-41-35(24-7-3-1-4-8-24)40-36(42-37)25-9-5-2-6-10-25/h1-19,33-34H
• InChIKey: DNPBXAAYYDBCCF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile?

The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile (CID 168897040) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile.

What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile?

The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile is N#Cc1ccc2c(c1)C1c3ccc(C#N)cc3C2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile?

The InChIKey is DNPBXAAYYDBCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5/c38-20-22-12-15-28-30(17-22)33-27-14-11-23(21-39)18-31(27)34(28)32-19-26(13-16-29(32)33)37-41-35(24-7-3-1-4-8-24)40-36(42-37)25-9-5-2-6-10-25/h1-19,33-34H.

What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile?

17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile has a molecular weight of 535.61 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile is sourced from PubChem (CID 168897040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).