14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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

C65H39N3O — CID 155246547

About 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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

14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 155246547) has the molecular formula C65H39N3O and a molecular weight of 878.05 g/mol. Its IUPAC name is 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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: 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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: 155246547
• Molecular Formula: C65H39N3O
• Molecular Weight: 878.05 g/mol
• Exact Mass: 877.31
• IUPAC Name: 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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(-c2ccc(-c3nc4ccccc4c4c(-c5ccc(-c6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)nc(-c7ccccc7)n6)cc5)c5c(cc34)oc3ccccc35)cc2)cc1
• InChI: InChI=1S/C65H39N3O/c1-3-15-40(16-4-1)41-27-33-44(34-28-41)64-55-38-60-63(53-24-12-14-26-59(53)69-60)61(62(55)52-23-11-13-25-56(52)66-64)43-31-29-42(30-32-43)57-39-58(68-65(67-57)45-17-5-2-6-18-45)46-35-36-51-49-21-8-7-19-47(49)48-20-9-10-22-50(48)54(51)37-46/h1-39H
• InChIKey: QAMHSXBPXUHDDU-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.05
LogP ≤ 5	17.54
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 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 155246547) is 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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(-c2ccc(-c3nc4ccccc4c4c(-c5ccc(-c6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)nc(-c7ccccc7)n6)cc5)c5c(cc34)oc3ccccc35)cc2)cc1.

What is the InChIKey of 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 QAMHSXBPXUHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3O/c1-3-15-40(16-4-1)41-27-33-44(34-28-41)64-55-38-60-63(53-24-12-14-26-59(53)69-60)61(62(55)52-23-11-13-25-56(52)66-64)43-31-29-42(30-32-43)57-39-58(68-65(67-57)45-17-5-2-6-18-45)46-35-36-51-49-21-8-7-19-47(49)48-20-9-10-22-50(48)54(51)37-46/h1-39H.

What are the key properties of 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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?

14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 878.05 g/mol, XLogP of 17.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-phenylphenyl)-2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)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 155246547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).