20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C38H26N6 — CID 163677077

About 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 163677077) has the molecular formula C38H26N6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• PubChem CID: 163677077
• Molecular Formula: C38H26N6
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.22
• IUPAC Name: 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
• SMILES: C1=CCCC(c2nc(-c3ccccc3)nc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)=C1
• InChI: InChI=1S/C38H26N6/c1-4-13-25(14-5-1)36-40-37(26-15-6-2-7-16-26)42-38(41-36)44-32-21-12-24-39-34(32)29-22-23-31-33(35(29)44)28-19-10-11-20-30(28)43(31)27-17-8-3-9-18-27/h1-6,8-15,17-24H,7,16H2
• InChIKey: JHPAYDLFJOQCBT-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The IUPAC name of 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 163677077) is 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

What is the SMILES notation for 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The canonical SMILES for 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is C1=CCCC(c2nc(-c3ccccc3)nc(-n3c4cccnc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)n2)=C1.

What is the InChIKey of 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

The InChIKey is JHPAYDLFJOQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6/c1-4-13-25(14-5-1)36-40-37(26-15-6-2-7-16-26)42-38(41-36)44-32-21-12-24-39-34(32)29-22-23-31-33(35(29)44)28-19-10-11-20-30(28)43(31)27-17-8-3-9-18-27/h1-6,8-15,17-24H,7,16H2.

What are the key properties of 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?

20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene has a molecular weight of 566.67 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 163677077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).