2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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

C65H41N3O — CID 155246228

About 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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

2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 155246228) has the molecular formula C65H41N3O and a molecular weight of 880.06 g/mol. Its IUPAC name is 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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: 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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: 155246228
• Molecular Formula: C65H41N3O
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.32
• IUPAC Name: 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6c7c(cc8c(-c9ccccc9)nc9ccccc9c68)oc6ccccc67)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C65H41N3O/c1-4-18-42(19-5-1)45-24-14-28-49(36-45)57-41-58(50-29-15-25-46(37-50)43-20-6-2-7-21-43)68-65(67-57)52-31-17-27-48(39-52)47-26-16-30-51(38-47)61-62-53-32-10-12-34-56(53)66-64(44-22-8-3-9-23-44)55(62)40-60-63(61)54-33-11-13-35-59(54)69-60/h1-41H
• InChIKey: UZLQWGMOVGCPGQ-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 155246228) is 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5cccc(-c6c7c(cc8c(-c9ccccc9)nc9ccccc9c68)oc6ccccc67)c5)c4)n3)c2)cc1.

What is the InChIKey of 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 UZLQWGMOVGCPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3O/c1-4-18-42(19-5-1)45-24-14-28-49(36-45)57-41-58(50-29-15-25-46(37-50)43-20-6-2-7-21-43)68-65(67-57)52-31-17-27-48(39-52)47-26-16-30-51(38-47)61-62-53-32-10-12-34-56(53)66-64(44-22-8-3-9-23-44)55(62)40-60-63(61)54-33-11-13-35-59(54)69-60/h1-41H.

What are the key properties of 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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?

2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 880.06 g/mol, XLogP of 17.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14-phenyl-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 155246228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).