22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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

C174H104N10 — CID 157463083

About 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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 157463083) has the molecular formula C174H104N10 and a molecular weight of 2334.82 g/mol. Its IUPAC name is 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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: 157463083
• Molecular Formula: C174H104N10
• Molecular Weight: 2334.82 g/mol
• Exact Mass: 2332.84
• IUPAC Name: 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1.c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)cc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C64H38N4.C59H35N3.C51H31N3/c1-3-23-45-41(17-1)37-56(51-29-7-5-25-47(45)51)63-66-62(67-64(68-63)57-38-42-18-2-4-24-46(42)48-26-6-8-30-52(48)57)44-22-16-20-40(36-44)39-19-15-21-43(35-39)61-60-54-32-12-10-28-50(54)49-27-9-11-31-53(49)59(60)55-33-13-14-34-58(55)65-61;1-3-20-40-36(16-1)33-51(46-26-7-5-22-42(40)46)54-35-55(52-34-37-17-2-4-21-41(37)43-23-6-8-27-47(43)52)62-59(61-54)39-19-15-18-38(32-39)58-57-49-29-12-10-25-45(49)44-24-9-11-28-48(44)56(57)50-30-13-14-31-53(50)60-58;1-3-20-36-32(14-1)16-12-27-40(36)46-31-47(41-28-13-17-33-15-2-4-21-37(33)41)54-51(53-46)35-19-11-18-34(30-35)50-49-43-25-8-6-23-39(43)38-22-5-7-24-42(38)48(49)44-26-9-10-29-45(44)52-50/h1-38H;1-35H;1-31H
• InChIKey: BUDTUMROWUJEPX-UHFFFAOYSA-N
• XLogP: 46.05
• TPSA: 128.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2334.82
LogP ≤ 5	46.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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 157463083) is 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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(-c2cccc(-c3nc4ccccc4c4c5ccccc5c5ccccc5c34)c2)cc(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)c1.c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)cc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.c1cc(-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)cc(-c2nc3ccccc3c3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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 BUDTUMROWUJEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4.C59H35N3.C51H31N3/c1-3-23-45-41(17-1)37-56(51-29-7-5-25-47(45)51)63-66-62(67-64(68-63)57-38-42-18-2-4-24-46(42)48-26-6-8-30-52(48)57)44-22-16-20-40(36-44)39-19-15-21-43(35-39)61-60-54-32-12-10-28-50(54)49-27-9-11-31-53(49)59(60)55-33-13-14-34-58(55)65-61;1-3-20-40-36(16-1)33-51(46-26-7-5-22-42(40)46)54-35-55(52-34-37-17-2-4-21-41(37)43-23-6-8-27-47(43)52)62-59(61-54)39-19-15-18-38(32-39)58-57-49-29-12-10-25-45(49)44-24-9-11-28-48(44)56(57)50-30-13-14-31-53(50)60-58;1-3-20-36-32(14-1)16-12-27-40(36)46-31-47(41-28-13-17-33-15-2-4-21-37(33)41)54-51(53-46)35-19-11-18-34(30-35)50-49-43-25-8-6-23-39(43)38-22-5-7-24-42(38)48(49)44-26-9-10-29-45(44)52-50/h1-38H;1-35H;1-31H.

What are the key properties of 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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 2334.82 g/mol, XLogP of 46.05, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(4,6-dinaphthalen-1-ylpyrimidin-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-[4,6-di(phenanthren-9-yl)pyrimidin-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-[3-[4,6-di(phenanthren-9-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 157463083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).