21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

C146H92N16 — CID 160769399

About 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene

21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 160769399) has the molecular formula C146H92N16 and a molecular weight of 2070.45 g/mol. Its IUPAC name is 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 160769399
• Molecular Formula: C146H92N16
• Molecular Weight: 2070.45 g/mol
• Exact Mass: 2068.77
• IUPAC Name: 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5ncccc5c43)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6ccccc6c6ncccc6c54)c3)n2)cc1.c1ccc2c(c1)c1ncccc1c1c2c2ccccc2n1-c1cc(-c2ccncc2)cc(-c2ccncc2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-n3c4ccccc4c4c5ccccc5c5ncccc5c43)c2)c1
• InChI: InChI=1S/C40H25N5.C36H23N3.2C35H22N4/c1-3-13-26(14-4-1)38-42-39(27-15-5-2-6-16-27)44-40(43-38)28-17-11-18-29(25-28)45-34-23-10-9-21-32(34)35-30-19-7-8-20-31(30)36-33(37(35)45)22-12-24-41-36;1-3-12-24(13-4-1)26-22-31(25-14-5-2-6-15-25)38-33(23-26)39-32-20-10-9-18-29(32)34-27-16-7-8-17-28(27)35-30(36(34)39)19-11-21-37-35;1-2-11-29-28(10-1)33-30-12-3-4-14-32(30)39(35(33)31-13-7-17-38-34(29)31)27-19-25(23-8-5-15-36-21-23)18-26(20-27)24-9-6-16-37-22-24;1-2-7-29-28(6-1)33-30-8-3-4-10-32(30)39(35(33)31-9-5-15-38-34(29)31)27-21-25(23-11-16-36-17-12-23)20-26(22-27)24-13-18-37-19-14-24/h1-25H;1-23H;2*1-22H
• InChIKey: RZCPCSWJBFHGHL-UHFFFAOYSA-N
• XLogP: 36.10
• TPSA: 174.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.45
LogP ≤ 5	36.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene (CID 160769399) is 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccccc5c5ncccc5c43)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6ccccc6c6ncccc6c54)c3)n2)cc1.c1ccc2c(c1)c1ncccc1c1c2c2ccccc2n1-c1cc(-c2ccncc2)cc(-c2ccncc2)c1.c1cncc(-c2cc(-c3cccnc3)cc(-n3c4ccccc4c4c5ccccc5c5ncccc5c43)c2)c1.

What is the InChIKey of 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is RZCPCSWJBFHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5.C36H23N3.2C35H22N4/c1-3-13-26(14-4-1)38-42-39(27-15-5-2-6-16-27)44-40(43-38)28-17-11-18-29(25-28)45-34-23-10-9-21-32(34)35-30-19-7-8-20-31(30)36-33(37(35)45)22-12-24-41-36;1-3-12-24(13-4-1)26-22-31(25-14-5-2-6-15-25)38-33(23-26)39-32-20-10-9-18-29(32)34-27-16-7-8-17-28(27)35-30(36(34)39)19-11-21-37-35;1-2-11-29-28(10-1)33-30-12-3-4-14-32(30)39(35(33)31-13-7-17-38-34(29)31)27-19-25(23-8-5-15-36-21-23)18-26(20-27)24-9-6-16-37-22-24;1-2-7-29-28(6-1)33-30-8-3-4-10-32(30)39(35(33)31-9-5-15-38-34(29)31)27-21-25(23-11-16-36-17-12-23)20-26(22-27)24-13-18-37-19-14-24/h1-25H;1-23H;2*1-22H.

What are the key properties of 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene?

21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 2070.45 g/mol, XLogP of 36.10, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4,6-diphenyl-2-pyridinyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-3-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene;21-(3,5-dipyridin-4-ylphenyl)-6,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 160769399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).