16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C57H35N5 — CID 138654354

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 138654354) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• PubChem CID: 138654354
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7cc8ccccc8cc7n(-c7cccc8ccccc78)c6cc54)c4ccccc4c3)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-17-37(18-4-1)55-58-56(38-19-5-2-6-20-38)60-57(59-55)42-30-41-23-10-12-26-44(41)51(33-42)62-50-28-14-13-27-45(50)47-34-48-46-31-39-21-7-8-22-40(39)32-52(46)61(54(48)35-53(47)62)49-29-15-24-36-16-9-11-25-43(36)49/h1-35H
• InChIKey: LNEDEUCWTQMNOQ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	14.53
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]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 138654354) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c7cc8ccccc8cc7n(-c7cccc8ccccc78)c6cc54)c4ccccc4c3)n2)cc1.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The InChIKey is LNEDEUCWTQMNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-17-37(18-4-1)55-58-56(38-19-5-2-6-20-38)60-57(59-55)42-30-41-23-10-12-26-44(41)51(33-42)62-50-28-14-13-27-45(50)47-34-48-46-31-39-21-7-8-22-40(39)32-52(46)61(54(48)35-53(47)62)49-29-15-24-36-16-9-11-25-43(36)49/h1-35H.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 789.94 g/mol, XLogP of 14.53, 5 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]-12-naphthalen-1-yl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 138654354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).