22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C134H86N16 — CID 160687792

About 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 160687792) has the molecular formula C134H86N16 and a molecular weight of 1920.27 g/mol. Its IUPAC name is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 160687792
• Molecular Formula: C134H86N16
• Molecular Weight: 1920.27 g/mol
• Exact Mass: 1918.72
• IUPAC Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4cncc6ccccc46)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c(c5ccccc53)-c3ccccc3N(c3nccc5ccccc35)c3ccccc3-4)n2)cc1.c1cncc(-c2cncc(-n3c4c(c5ccccc53)-c3ccccc3N(c3nccc5ccccc35)c3ccccc3-4)c2)c1
• InChI: InChI=1S/C51H33N5.C44H28N6.C39H25N5/c1-3-16-34(17-4-1)43-31-44(54-51(53-43)35-18-5-2-6-19-35)36-21-15-22-38(30-36)55-45-27-12-9-24-40(45)49-41-25-10-13-28-46(41)56(47-29-14-11-26-42(47)50(49)55)48-33-52-32-37-20-7-8-23-39(37)48;1-3-16-30(17-4-1)41-46-42(31-18-5-2-6-19-31)48-44(47-41)50-37-25-13-10-22-34(37)39-33-21-9-12-24-36(33)49(38-26-14-11-23-35(38)40(39)50)43-32-20-8-7-15-29(32)27-28-45-43;1-2-12-30-26(10-1)19-21-42-39(30)44-35-17-7-4-14-32(35)37-31-13-3-6-16-34(31)43(38(37)33-15-5-8-18-36(33)44)29-22-28(24-41-25-29)27-11-9-20-40-23-27/h1-33H;1-28H;1-25H
• InChIKey: ROZPLVGVJWKALD-UHFFFAOYSA-N
• XLogP: 33.65
• TPSA: 153.41 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.27
LogP ≤ 5	33.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 160687792) is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4cncc6ccccc46)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c(c5ccccc53)-c3ccccc3N(c3nccc5ccccc35)c3ccccc3-4)n2)cc1.c1cncc(-c2cncc(-n3c4c(c5ccccc53)-c3ccccc3N(c3nccc5ccccc35)c3ccccc3-4)c2)c1.

What is the InChIKey of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is ROZPLVGVJWKALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5.C44H28N6.C39H25N5/c1-3-16-34(17-4-1)43-31-44(54-51(53-43)35-18-5-2-6-19-35)36-21-15-22-38(30-36)55-45-27-12-9-24-40(45)49-41-25-10-13-28-46(41)56(47-29-14-11-26-42(47)50(49)55)48-33-52-32-37-20-7-8-23-39(37)48;1-3-16-30(17-4-1)41-46-42(31-18-5-2-6-19-31)48-44(47-41)50-37-25-13-10-22-34(37)39-33-21-9-12-24-36(33)49(38-26-14-11-23-35(38)40(39)50)43-32-20-8-7-15-29(32)27-28-45-43;1-2-12-30-26(10-1)19-21-42-39(30)44-35-17-7-4-14-32(35)37-31-13-3-6-16-34(31)43(38(37)33-15-5-8-18-36(33)44)29-22-28(24-41-25-29)27-11-9-20-40-23-27/h1-33H;1-28H;1-25H.

What are the key properties of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 1920.27 g/mol, XLogP of 33.65, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-isoquinolin-1-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-isoquinolin-1-yl-22-(5-pyridin-3-yl-3-pyridinyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 160687792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).