14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C112H78N6O2 — CID 158813618

About 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 158813618) has the molecular formula C112H78N6O2 and a molecular weight of 1539.90 g/mol. Its IUPAC name is 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 158813618
• Molecular Formula: C112H78N6O2
• Molecular Weight: 1539.90 g/mol
• Exact Mass: 1538.62
• IUPAC Name: 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: Cc1cc(C)cc(-c2cc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc(-c7ccccc7)cc6)c6c(cc45)oc4ccccc46)cc3)nc(-c3cc(C)cc(C)c3)n2)c1.Cc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc(-c7ccccc7)cc6)c6c(cc45)oc4ccccc46)cc3)nc(-c3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C57H41N3O.C55H37N3O/c1-34-26-35(2)29-43(28-34)50-33-49(59-57(60-50)44-30-36(3)27-37(4)31-44)40-20-24-42(25-21-40)56-47-32-52-55(46-15-9-11-17-51(46)61-52)53(54(47)45-14-8-10-16-48(45)58-56)41-22-18-39(19-23-41)38-12-6-5-7-13-38;1-34-16-20-38(21-17-34)47-33-48(58-55(57-47)42-22-18-35(2)19-23-42)39-26-30-41(31-27-39)54-45-32-50-53(44-13-7-9-15-49(44)59-50)51(52(45)43-12-6-8-14-46(43)56-54)40-28-24-37(25-29-40)36-10-4-3-5-11-36/h5-33H,1-4H3;3-33H,1-2H3
• InChIKey: IUZKPEFWVMMCJH-UHFFFAOYSA-N
• XLogP: 30.01
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.90
LogP ≤ 5	30.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 158813618) is 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1cc(C)cc(-c2cc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc(-c7ccccc7)cc6)c6c(cc45)oc4ccccc46)cc3)nc(-c3cc(C)cc(C)c3)n2)c1.Cc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c(-c6ccc(-c7ccccc7)cc6)c6c(cc45)oc4ccccc46)cc3)nc(-c3ccc(C)cc3)n2)cc1.

What is the InChIKey of 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is IUZKPEFWVMMCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3O.C55H37N3O/c1-34-26-35(2)29-43(28-34)50-33-49(59-57(60-50)44-30-36(3)27-37(4)31-44)40-20-24-42(25-21-40)56-47-32-52-55(46-15-9-11-17-51(46)61-52)53(54(47)45-14-8-10-16-48(45)58-56)41-22-18-39(19-23-41)38-12-6-5-7-13-38;1-34-16-20-38(21-17-34)47-33-48(58-55(57-47)42-22-18-35(2)19-23-42)39-26-30-41(31-27-39)54-45-32-50-53(44-13-7-9-15-49(44)59-50)51(52(45)43-12-6-8-14-46(43)56-54)40-28-24-37(25-29-40)36-10-4-3-5-11-36/h5-33H,1-4H3;3-33H,1-2H3.

What are the key properties of 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 1539.90 g/mol, XLogP of 30.01, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2,6-bis(3,5-dimethylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-2-(4-phenylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 158813618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).