2-[4-[3-(2,6-diphenylpyrimidin-4-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

C53H33N3O — CID 155246610

About 2-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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 155246610) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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: 155246610
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 2-[4-[3-(2,6-diphenylpyrimidin-4-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(-c2cc(-c3cccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H33N3O/c1-4-15-35(16-5-1)45-33-46(56-53(55-45)38-19-8-3-9-20-38)40-22-14-21-39(31-40)34-27-29-36(30-28-34)49-50-41-23-10-12-25-44(41)54-52(37-17-6-2-7-18-37)43(50)32-48-51(49)42-24-11-13-26-47(42)57-48/h1-33H
• InChIKey: WFKRQYCUHLSGGX-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	14.08
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-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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 155246610) is 2-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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(-c2cc(-c3cccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[4-[3-(2,6-diphenylpyrimidin-4-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 WFKRQYCUHLSGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-4-15-35(16-5-1)45-33-46(56-53(55-45)38-19-8-3-9-20-38)40-22-14-21-39(31-40)34-27-29-36(30-28-34)49-50-41-23-10-12-25-44(41)54-52(37-17-6-2-7-18-37)43(50)32-48-51(49)42-24-11-13-26-47(42)57-48/h1-33H.

What are the key properties of 2-[4-[3-(2,6-diphenylpyrimidin-4-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-[4-[3-(2,6-diphenylpyrimidin-4-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 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2,6-diphenylpyrimidin-4-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 155246610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).