9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene

C39H29N5 — CID 90055339

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene (PubChem CID 90055339) has the molecular formula C39H29N5 and a molecular weight of 567.70 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene
• PubChem CID: 90055339
• Molecular Formula: C39H29N5
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.24
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c(n(-c7ccccc7)c5ccc43)CCCC6)n2)cc1
• InChI: InChI=1S/C39H29N5/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-32-23-13-11-21-30(32)36-34(44)25-24-33-35(36)29-20-10-12-22-31(29)43(33)28-18-8-3-9-19-28/h1-9,11,13-19,21,23-25H,10,12,20,22H2
• InChIKey: ZVHALUJOSGBHHJ-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene (CID 90055339) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene.

What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6c(n(-c7ccccc7)c5ccc43)CCCC6)n2)cc1.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

The InChIKey is ZVHALUJOSGBHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-32-23-13-11-21-30(32)36-34(44)25-24-33-35(36)29-20-10-12-22-31(29)43(33)28-18-8-3-9-19-28/h1-9,11,13-19,21,23-25H,10,12,20,22H2.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene?

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene has a molecular weight of 567.70 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20)-heptaene is sourced from PubChem (CID 90055339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).