16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

C158H96N20 — CID 159291922

About 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 159291922) has the molecular formula C158H96N20 and a molecular weight of 2274.65 g/mol. Its IUPAC name is 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
• PubChem CID: 159291922
• Molecular Formula: C158H96N20
• Molecular Weight: 2274.65 g/mol
• Exact Mass: 2272.81
• IUPAC Name: 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
• SMILES: c1ccc(-c2cc(-c3ccccn3)cc(-n3c4ccccc4c4ccc5c6nccnc6c6ccccc6c5c43)c2)nc1.c1ccc(-c2cc(-c3cccnc3)cc(-n3c4ccccc4c4ccc5c6nccnc6c6ccccc6c5c43)c2)nc1.c1ccc(-c2ncc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c8nccnc8c8ccccc8c7c65)c4)c3)cn2)cc1.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)c3c21
• InChI: InChI=1S/C44H27N5.3C38H23N5/c1-2-10-28(11-3-1)44-47-26-32(27-48-44)30-13-8-12-29(24-30)31-14-9-15-33(25-31)49-39-19-7-6-16-34(39)37-20-21-38-40(43(37)49)35-17-4-5-18-36(35)41-42(38)46-23-22-45-41;1-2-11-29-28(10-1)35-31(37-36(29)41-19-20-42-37)16-15-30-27-9-3-4-14-34(27)43(38(30)35)26-22-24(32-12-5-7-17-39-32)21-25(23-26)33-13-6-8-18-40-33;1-2-11-30-29(10-1)35-32(37-36(30)41-18-19-42-37)15-14-31-28-9-3-4-13-34(28)43(38(31)35)27-21-25(24-8-7-16-39-23-24)20-26(22-27)33-12-5-6-17-40-33;1-2-7-31-30(6-1)35-33(37-36(31)41-19-20-42-37)10-9-32-29-5-3-4-8-34(29)43(38(32)35)28-22-26(24-11-15-39-16-12-24)21-27(23-28)25-13-17-40-18-14-25/h1-27H;3*1-23H
• InChIKey: LAFRZUAJDPBMQA-UHFFFAOYSA-N
• XLogP: 38.30
• TPSA: 225.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.65
LogP ≤ 5	38.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The IUPAC name of 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (CID 159291922) is 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is c1ccc(-c2cc(-c3ccccn3)cc(-n3c4ccccc4c4ccc5c6nccnc6c6ccccc6c5c43)c2)nc1.c1ccc(-c2cc(-c3cccnc3)cc(-n3c4ccccc4c4ccc5c6nccnc6c6ccccc6c5c43)c2)nc1.c1ccc(-c2ncc(-c3cccc(-c4cccc(-n5c6ccccc6c6ccc7c8nccnc8c8ccccc8c7c65)c4)c3)cn2)cc1.c1ccc2c(c1)c1nccnc1c1ccc3c4ccccc4n(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)c3c21.

What is the InChIKey of 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

The InChIKey is LAFRZUAJDPBMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5.3C38H23N5/c1-2-10-28(11-3-1)44-47-26-32(27-48-44)30-13-8-12-29(24-30)31-14-9-15-33(25-31)49-39-19-7-6-16-34(39)37-20-21-38-40(43(37)49)35-17-4-5-18-36(35)41-42(38)46-23-22-45-41;1-2-11-29-28(10-1)35-31(37-36(29)41-19-20-42-37)16-15-30-27-9-3-4-14-34(27)43(38(30)35)26-22-24(32-12-5-7-17-39-32)21-25(23-26)33-13-6-8-18-40-33;1-2-11-30-29(10-1)35-32(37-36(30)41-18-19-42-37)15-14-31-28-9-3-4-13-34(28)43(38(31)35)27-21-25(24-8-7-16-39-23-24)20-26(22-27)33-12-5-6-17-40-33;1-2-7-31-30(6-1)35-33(37-36(31)41-19-20-42-37)10-9-32-29-5-3-4-8-34(29)43(38(32)35)28-22-26(24-11-15-39-16-12-24)21-27(23-28)25-13-17-40-18-14-25/h1-27H;3*1-23H.

What are the key properties of 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?

16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 2274.65 g/mol, XLogP of 38.30, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-dipyridin-2-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3,5-dipyridin-4-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-[3-[3-(2-phenylpyrimidin-5-yl)phenyl]phenyl]-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene;16-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-3,6,16-triazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 159291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).