14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C173H105N13O4 — CID 157432375

About 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 157432375) has the molecular formula C173H105N13O4 and a molecular weight of 2429.83 g/mol. Its IUPAC name is 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 157432375
• Molecular Formula: C173H105N13O4
• Molecular Weight: 2429.83 g/mol
• Exact Mass: 2427.84
• IUPAC Name: 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)c4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C47H29N3O.C45H27N3O.C41H25N3O.C40H24N4O/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)40-29-41(50-47(49-40)33-14-5-2-6-15-33)34-16-11-17-35(28-34)46-38-26-27-43-45(37-19-8-10-21-42(37)51-43)44(38)36-18-7-9-20-39(36)48-46;1-2-11-28(12-3-1)29-21-23-30(24-22-29)43-34-16-5-8-19-38(34)47-45(48-43)32-14-10-13-31(27-32)44-36-25-26-40-42(35-17-6-9-20-39(35)49-40)41(36)33-15-4-7-18-37(33)46-44;1-3-12-26(13-4-1)34-25-35(44-41(43-34)27-14-5-2-6-15-27)28-16-11-17-29(24-28)40-32-22-23-37-39(31-19-8-10-21-36(31)45-37)38(32)30-18-7-9-20-33(30)42-40;1-3-12-25(13-4-1)38-42-39(26-14-5-2-6-15-26)44-40(43-38)28-17-11-16-27(24-28)37-31-22-23-34-36(30-19-8-10-21-33(30)45-34)35(31)29-18-7-9-20-32(29)41-37/h1-29H;1-27H;1-25H;1-24H
• InChIKey: BQRQXGCUQQRMAJ-UHFFFAOYSA-N
• XLogP: 45.20
• TPSA: 220.13 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2429.83
LogP ≤ 5	45.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 157432375) is 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc6ccccc6c6c5ccc5oc7ccccc7c56)c4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is BQRQXGCUQQRMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O.C45H27N3O.C41H25N3O.C40H24N4O/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)40-29-41(50-47(49-40)33-14-5-2-6-15-33)34-16-11-17-35(28-34)46-38-26-27-43-45(37-19-8-10-21-42(37)51-43)44(38)36-18-7-9-20-39(36)48-46;1-2-11-28(12-3-1)29-21-23-30(24-22-29)43-34-16-5-8-19-38(34)47-45(48-43)32-14-10-13-31(27-32)44-36-25-26-40-42(35-17-6-9-20-39(35)49-40)41(36)33-15-4-7-18-37(33)46-44;1-3-12-26(13-4-1)34-25-35(44-41(43-34)27-14-5-2-6-15-27)28-16-11-17-29(24-28)40-32-22-23-37-39(31-19-8-10-21-36(31)45-37)38(32)30-18-7-9-20-33(30)42-40;1-3-12-25(13-4-1)38-42-39(26-14-5-2-6-15-26)44-40(43-38)28-17-11-16-27(24-28)37-31-22-23-34-36(30-19-8-10-21-33(30)45-34)35(31)29-18-7-9-20-32(29)41-37/h1-29H;1-27H;1-25H;1-24H.

What are the key properties of 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 2429.83 g/mol, XLogP of 45.20, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 157432375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).