3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

C86H52N14 — CID 129200607

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (PubChem CID 129200607) has the molecular formula C86H52N14 and a molecular weight of 1281.46 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
• PubChem CID: 129200607
• Molecular Formula: C86H52N14
• Molecular Weight: 1281.46 g/mol
• Exact Mass: 1280.45
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5c(nc6n(-c7ccccc7)c7ccccc7n56)c5c4c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)n(-c4ccccc4)c4nc5ccccc5n64)c3)n2)cc1
• InChI: InChI=1S/C86H52N14/c1-6-26-53(27-7-1)79-89-82(92-83(90-79)58-34-25-39-61(51-58)95-67-43-19-16-40-62(67)63-48-49-72-77(76(63)95)97(60-37-14-5-15-38-60)85-87-66-42-18-21-45-69(66)98(72)85)57-33-24-32-56(50-57)65-52-73-75(88-86-96(59-35-12-4-13-36-59)70-46-22-23-47-71(70)99(73)86)78-74(65)64-41-17-20-44-68(64)100(78)84-93-80(54-28-8-2-9-29-54)91-81(94-84)55-30-10-3-11-31-55/h1-52H
• InChIKey: PCILSEWUVXLKLH-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 131.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.46
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (CID 129200607) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is c1ccc(-c2nc(-c3cccc(-c4cc5c(nc6n(-c7ccccc7)c7ccccc7n56)c5c4c4ccccc4n5-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)n(-c4ccccc4)c4nc5ccccc5n64)c3)n2)cc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

The InChIKey is PCILSEWUVXLKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N14/c1-6-26-53(27-7-1)79-89-82(92-83(90-79)58-34-25-39-61(51-58)95-67-43-19-16-40-62(67)63-48-49-72-77(76(63)95)97(60-37-14-5-15-38-60)85-87-66-42-18-21-45-69(66)98(72)85)57-33-24-32-56(50-57)65-52-73-75(88-86-96(59-35-12-4-13-36-59)70-46-22-23-47-71(70)99(73)86)78-74(65)64-41-17-20-44-68(64)100(78)84-93-80(54-28-8-2-9-29-54)91-81(94-84)55-30-10-3-11-31-55/h1-52H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene has a molecular weight of 1281.46 g/mol, XLogP of 19.74, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-11-[3-[4-phenyl-6-[3-(23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is sourced from PubChem (CID 129200607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).