22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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

C169H112N17+ — CID 161105566

About 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 161105566) has the molecular formula C169H112N17+ and a molecular weight of 2380.87 g/mol. Its IUPAC name is 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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: 161105566
• Molecular Formula: C169H112N17+
• Molecular Weight: 2380.87 g/mol
• Exact Mass: 2378.93
• IUPAC Name: 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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: Cc1cccnc1-n1c2c(c3ccccc31)-c1ccccc1N(c1ccc3ccccc3n1)c1ccccc1-2.c1cc(-c2nccc3ccccc23)cc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cnc4ccccc4c2)c2ccccc2-3)c1.c1ccc(-c2cc(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc5ccccc5n3)c3ccccc3-4)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4[nH]c5ccccc5[n+]4-c4ccccc4)c2)c2ccccc2-3)cc1
• InChI: InChI=1S/C45H29N5.C45H30N4.C44H28N4.C35H24N4/c1-3-15-30(16-4-1)37-29-42(48-45(47-37)32-18-5-2-6-19-32)50-39-25-13-9-21-34(39)43-33-20-8-12-24-38(33)49(40-26-14-10-22-35(40)44(43)50)41-28-27-31-17-7-11-23-36(31)46-41;1-3-17-32(18-4-1)48-40-27-12-8-23-36(40)43-35-22-7-11-26-39(35)47(41-28-13-9-24-37(41)44(43)48)34-21-15-16-31(30-34)45-46-38-25-10-14-29-42(38)49(45)33-19-5-2-6-20-33;1-3-16-34-29(12-1)24-25-45-43(34)31-14-11-15-32(27-31)48-40-22-9-5-18-36(40)42-35-17-4-8-21-39(35)47(41-23-10-6-19-37(41)44(42)48)33-26-30-13-2-7-20-38(30)46-28-33;1-23-11-10-22-36-35(23)39-30-18-8-4-14-26(30)33-25-13-3-7-17-29(25)38(31-19-9-5-15-27(31)34(33)39)32-21-20-24-12-2-6-16-28(24)37-32/h1-29H;1-30H;1-28H;2-22H,1H3/p+1
• InChIKey: FGQNOJWCYPYEAS-UHFFFAOYSA-O
• XLogP: 43.10
• TPSA: 142.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2380.87
LogP ≤ 5	43.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 161105566) is 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 Cc1cccnc1-n1c2c(c3ccccc31)-c1ccccc1N(c1ccc3ccccc3n1)c1ccccc1-2.c1cc(-c2nccc3ccccc23)cc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cnc4ccccc4c2)c2ccccc2-3)c1.c1ccc(-c2cc(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc5ccccc5n3)c3ccccc3-4)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4[nH]c5ccccc5[n+]4-c4ccccc4)c2)c2ccccc2-3)cc1.

What is the InChIKey of 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 FGQNOJWCYPYEAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H29N5.C45H30N4.C44H28N4.C35H24N4/c1-3-15-30(16-4-1)37-29-42(48-45(47-37)32-18-5-2-6-19-32)50-39-25-13-9-21-34(39)43-33-20-8-12-24-38(33)49(40-26-14-10-22-35(40)44(43)50)41-28-27-31-17-7-11-23-36(31)46-41;1-3-17-32(18-4-1)48-40-27-12-8-23-36(40)43-35-22-7-11-26-39(35)47(41-28-13-9-24-37(41)44(43)48)34-21-15-16-31(30-34)45-46-38-25-10-14-29-42(38)49(45)33-19-5-2-6-20-33;1-3-16-34-29(12-1)24-25-45-43(34)31-14-11-15-32(27-31)48-40-22-9-5-18-36(40)42-35-17-4-8-21-39(35)47(41-23-10-6-19-37(41)44(42)48)33-26-30-13-2-7-20-38(30)46-28-33;1-23-11-10-22-36-35(23)39-30-18-8-4-14-26(30)33-25-13-3-7-17-29(25)38(31-19-9-5-15-27(31)34(33)39)32-21-20-24-12-2-6-16-28(24)37-32/h1-29H;1-30H;1-28H;2-22H,1H3/p+1.

What are the key properties of 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 2380.87 g/mol, XLogP of 43.10, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,6-diphenylpyrimidin-4-yl)-8-quinolin-2-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-(3-isoquinolin-1-ylphenyl)-8-quinolin-3-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-(3-methyl-2-pyridinyl)-8-quinolin-2-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-phenyl-8-[3-(3-phenyl-1H-benzimidazol-3-ium-2-yl)phenyl]-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 161105566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).