22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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

C135H85N13OS — CID 158119830

About 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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 (PubChem CID 158119830) has the molecular formula C135H85N13OS and a molecular weight of 1937.32 g/mol. Its IUPAC name is 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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.

Molecular Properties

• Compound Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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
• PubChem CID: 158119830
• Molecular Formula: C135H85N13OS
• Molecular Weight: 1937.32 g/mol
• Exact Mass: 1935.67
• IUPAC Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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
• SMILES: c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c(c5ccccc53)-c3ccccc3Oc3ccccc3-4)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c(c5ccccc53)-c3ccccc3Sc3ccccc3-4)n2)cc1.c1ccc2c(c1)-c1c(n(-c3cc(-c4ccncc4)nc(-c4ccc5ccccc5c4)c3)c3ccccc13)-c1ccccc1N2c1ccc2ccc3cccnc3c2n1
• InChI: InChI=1S/C52H32N6.C48H31N3O.C35H22N4S/c1-2-11-37-30-38(22-19-33(37)10-1)44-32-39(31-43(55-44)34-25-28-53-29-26-34)57-45-16-6-3-13-40(45)49-41-14-4-7-17-46(41)58(47-18-8-5-15-42(47)52(49)57)48-24-23-36-21-20-35-12-9-27-54-50(35)51(36)56-48;1-4-16-32(17-5-1)35-28-36(42-31-41(33-18-6-2-7-19-33)49-48(50-42)34-20-8-3-9-21-34)30-37(29-35)51-43-25-13-10-22-38(43)46-39-23-11-14-26-44(39)52-45-27-15-12-24-40(45)47(46)51;1-3-13-23(14-4-1)33-36-34(24-15-5-2-6-16-24)38-35(37-33)39-28-20-10-7-17-25(28)31-26-18-8-11-21-29(26)40-30-22-12-9-19-27(30)32(31)39/h1-32H;1-31H;1-22H
• InChIKey: FRLWLSKDRIRLSP-UHFFFAOYSA-N
• XLogP: 34.60
• TPSA: 143.27 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.32
LogP ≤ 5	34.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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?

The IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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 (CID 158119830) is 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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.

What is the SMILES notation for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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?

The canonical SMILES for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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 is c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4c(c5ccccc53)-c3ccccc3Oc3ccccc3-4)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4c(c5ccccc53)-c3ccccc3Sc3ccccc3-4)n2)cc1.c1ccc2c(c1)-c1c(n(-c3cc(-c4ccncc4)nc(-c4ccc5ccccc5c4)c3)c3ccccc13)-c1ccccc1N2c1ccc2ccc3cccnc3c2n1.

What is the InChIKey of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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?

The InChIKey is FRLWLSKDRIRLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6.C48H31N3O.C35H22N4S/c1-2-11-37-30-38(22-19-33(37)10-1)44-32-39(31-43(55-44)34-25-28-53-29-26-34)57-45-16-6-3-13-40(45)49-41-14-4-7-17-46(41)58(47-18-8-5-15-42(47)52(49)57)48-24-23-36-21-20-35-12-9-27-54-50(35)51(36)56-48;1-4-16-32(17-5-1)35-28-36(42-31-41(33-18-6-2-7-19-33)49-48(50-42)34-20-8-3-9-21-34)30-37(29-35)51-43-25-13-10-22-38(43)46-39-23-11-14-26-44(39)52-45-27-15-12-24-40(45)47(46)51;1-3-13-23(14-4-1)33-36-34(24-15-5-2-6-16-24)38-35(37-33)39-28-20-10-7-17-25(28)31-26-18-8-11-21-29(26)40-30-22-12-9-19-27(30)32(31)39/h1-32H;1-31H;1-22H.

What are the key properties of 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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 has a molecular weight of 1937.32 g/mol, XLogP of 34.60, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-8-oxa-22-azapentacyclo[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-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(2-naphthalen-2-yl-6-pyridin-4-yl-4-pyridinyl)-8-(1,10-phenanthrolin-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 is sourced from PubChem (CID 158119830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).