4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C39H24N4 — CID 121386013

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 121386013) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• PubChem CID: 121386013
• Molecular Formula: C39H24N4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.20
• IUPAC Name: 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3cccc5c6ccccc6n(c35)-c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C39H24N4/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-22-23-28-29-16-7-9-20-34(29)43-35-21-10-8-17-30(35)31-18-11-19-32(36(31)43)33(28)24-27/h1-24H
• InChIKey: JWCAQXRLQCRXKM-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 121386013) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)-c3cccc5c6ccccc6n(c35)-c3ccccc3-4)n2)cc1.

What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

The InChIKey is JWCAQXRLQCRXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-3-12-25(13-4-1)37-40-38(26-14-5-2-6-15-26)42-39(41-37)27-22-23-28-29-16-7-9-20-34(29)43-35-21-10-8-17-30(35)31-18-11-19-32(36(31)43)33(28)24-27/h1-24H.

What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 548.65 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 121386013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).