14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C40H28N6 — CID 139525017

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 139525017) has the molecular formula C40H28N6 and a molecular weight of 592.71 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 139525017
• Molecular Formula: C40H28N6
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.24
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccnnc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C40H28N6/c1-40(2)30-20-21-33-34(35(30)36-31(40)22-23-41-45-36)29-18-9-10-19-32(29)46(33)28-17-11-16-27(24-28)39-43-37(25-12-5-3-6-13-25)42-38(44-39)26-14-7-4-8-15-26/h3-24H,1-2H3
• InChIKey: UPIUAWGZMKPBJG-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 139525017) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is CC1(C)c2ccnnc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is UPIUAWGZMKPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N6/c1-40(2)30-20-21-33-34(35(30)36-31(40)22-23-41-45-36)29-18-9-10-19-32(29)46(33)28-17-11-16-27(24-28)39-43-37(25-12-5-3-6-13-25)42-38(44-39)26-14-7-4-8-15-26/h3-24H,1-2H3.

What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 592.71 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-4,5,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 139525017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).