22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C152H92N14 — CID 158956335

About 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 158956335) has the molecular formula C152H92N14 and a molecular weight of 2114.51 g/mol. Its IUPAC name is 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 158956335
• Molecular Formula: C152H92N14
• Molecular Weight: 2114.51 g/mol
• Exact Mass: 2112.76
• IUPAC Name: 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)n2)cc1
• InChI: InChI=1S/C58H34N4.C48H30N4.C46H28N6/c1-3-20-39-35(16-1)33-50(45-26-7-5-22-41(39)45)57-60-56(61-58(62-57)51-34-36-17-2-4-21-40(36)42-23-6-8-27-46(42)51)38-19-15-18-37(32-38)55-54-48-29-12-10-25-44(48)43-24-9-11-28-47(43)53(54)49-30-13-14-31-52(49)59-55;1-3-14-32(15-4-1)46-50-47(33-16-5-2-6-17-33)52-48(51-46)34-28-26-31(27-29-34)35-18-13-19-36(30-35)45-44-40-23-10-8-21-38(40)37-20-7-9-22-39(37)43(44)41-24-11-12-25-42(41)49-45;1-3-16-35-33(14-1)34-15-2-4-17-36(34)42-41(35)37-18-5-6-19-38(37)49-43(42)32-13-11-12-31(28-32)29-22-24-30(25-23-29)44-50-45(39-20-7-9-26-47-39)52-46(51-44)40-21-8-10-27-48-40/h1-34H;1-30H;1-28H
• InChIKey: JMAXSOXOUSQQKW-UHFFFAOYSA-N
• XLogP: 38.38
• TPSA: 180.46 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.51
LogP ≤ 5	38.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 158956335) is 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)c4)cc3)n2)cc1.

What is the InChIKey of 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is JMAXSOXOUSQQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4.C48H30N4.C46H28N6/c1-3-20-39-35(16-1)33-50(45-26-7-5-22-41(39)45)57-60-56(61-58(62-57)51-34-36-17-2-4-21-40(36)42-23-6-8-27-46(42)51)38-19-15-18-37(32-38)55-54-48-29-12-10-25-44(48)43-24-9-11-28-47(43)53(54)49-30-13-14-31-52(49)59-55;1-3-14-32(15-4-1)46-50-47(33-16-5-2-6-17-33)52-48(51-46)34-28-26-31(27-29-34)35-18-13-19-36(30-35)45-44-40-23-10-8-21-38(40)37-20-7-9-22-39(37)43(44)41-24-11-12-25-42(41)49-45;1-3-16-35-33(14-1)34-15-2-4-17-36(34)42-41(35)37-18-5-6-19-38(37)49-43(42)32-13-11-12-31(28-32)29-22-24-30(25-23-29)44-50-45(39-20-7-9-26-47-39)52-46(51-44)40-21-8-10-27-48-40/h1-34H;1-30H;1-28H.

What are the key properties of 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 2114.51 g/mol, XLogP of 38.38, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 158956335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).