16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C59H37N5 — CID 138654335

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 138654335) has the molecular formula C59H37N5 and a molecular weight of 815.98 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 138654335
• Molecular Formula: C59H37N5
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.30
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8c(-c8ccccc8)cc7n(-c7ccccc7)c6cc54)c4ccccc4c3)n2)cc1
• InChI: InChI=1S/C59H37N5/c1-5-19-38(20-6-1)48-36-55-56(47-31-16-15-29-45(47)48)50-35-49-46-30-17-18-32-51(46)64(53(49)37-54(50)63(55)43-26-11-4-12-27-43)52-34-42(33-41-25-13-14-28-44(41)52)59-61-57(39-21-7-2-8-22-39)60-58(62-59)40-23-9-3-10-24-40/h1-37H
• InChIKey: XTIQQGQTSSPQQM-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 138654335) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7c8ccccc8c(-c8ccccc8)cc7n(-c7ccccc7)c6cc54)c4ccccc4c3)n2)cc1.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is XTIQQGQTSSPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N5/c1-5-19-38(20-6-1)48-36-55-56(47-31-16-15-29-45(47)48)50-35-49-46-30-17-18-32-51(46)64(53(49)37-54(50)63(55)43-26-11-4-12-27-43)52-34-42(33-41-25-13-14-28-44(41)52)59-61-57(39-21-7-2-8-22-39)60-58(62-59)40-23-9-3-10-24-40/h1-37H.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 815.98 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,12-diphenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 138654335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).