22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C155H97N11 — CID 162035485

About 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 162035485) has the molecular formula C155H97N11 and a molecular weight of 2113.56 g/mol. Its IUPAC name is 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 162035485
• Molecular Formula: C155H97N11
• Molecular Weight: 2113.56 g/mol
• Exact Mass: 2111.79
• IUPAC Name: 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)c4)nc(-c4ccccn4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)c4)nc(-c4ccccn4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/2C54H34N4.C47H29N3/c1-2-14-35(15-3-1)38-16-12-18-40(32-38)49-34-50(58-54(57-49)48-26-10-11-31-55-48)41-19-13-17-39(33-41)36-27-29-37(30-28-36)53-52-45-23-7-5-21-43(45)42-20-4-6-22-44(42)51(52)46-24-8-9-25-47(46)56-53;1-2-13-35(14-3-1)36-24-28-38(29-25-36)49-34-50(58-54(57-49)48-23-10-11-32-55-48)41-16-12-15-40(33-41)37-26-30-39(31-27-37)53-52-45-20-7-5-18-43(45)42-17-4-6-19-44(42)51(52)46-21-8-9-22-47(46)56-53;1-2-13-30(14-3-1)33-15-12-16-34(29-33)45-40-22-9-11-24-42(40)49-47(50-45)32-27-25-31(26-28-32)46-44-38-20-7-5-18-36(38)35-17-4-6-19-37(35)43(44)39-21-8-10-23-41(39)48-46/h2*1-34H;1-29H
• InChIKey: YWOYGTOFMKIDLP-UHFFFAOYSA-N
• XLogP: 40.07
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.56
LogP ≤ 5	40.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 162035485) is 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)c4)nc(-c4ccccn4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(-c6nc7ccccc7c7c8ccccc8c8ccccc8c67)cc5)c4)nc(-c4ccccn4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)nc4ccccc34)c2)cc1.

What is the InChIKey of 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is YWOYGTOFMKIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H34N4.C47H29N3/c1-2-14-35(15-3-1)38-16-12-18-40(32-38)49-34-50(58-54(57-49)48-26-10-11-31-55-48)41-19-13-17-39(33-41)36-27-29-37(30-28-36)53-52-45-23-7-5-21-43(45)42-20-4-6-22-44(42)51(52)46-24-8-9-25-47(46)56-53;1-2-13-35(14-3-1)36-24-28-38(29-25-36)49-34-50(58-54(57-49)48-23-10-11-32-55-48)41-16-12-15-40(33-41)37-26-30-39(31-27-37)53-52-45-20-7-5-18-43(45)42-17-4-6-19-44(42)51(52)46-21-8-9-22-47(46)56-53;1-2-13-30(14-3-1)33-15-12-16-34(29-33)45-40-22-9-11-24-42(40)49-47(50-45)32-27-25-31(26-28-32)46-44-38-20-7-5-18-36(38)35-17-4-6-19-37(35)43(44)39-21-8-10-23-41(39)48-46/h2*1-34H;1-29H.

What are the key properties of 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 2113.56 g/mol, XLogP of 40.07, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[3-[6-(3-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[3-[6-(4-phenylphenyl)-2-pyridin-2-ylpyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 162035485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).