2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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

C61H37N3O — CID 155246942

About 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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

2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 155246942) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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: 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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: 155246942
• Molecular Formula: C61H37N3O
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.29
• IUPAC Name: 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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: c1ccc(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7cc8ccccc8c8ccccc78)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1
• InChI: InChI=1S/C61H37N3O/c1-3-16-38(17-4-1)39-30-32-40(33-31-39)60-51-36-56-59(49-27-12-14-29-55(49)65-56)57(58(51)48-26-11-13-28-52(48)62-60)44-22-15-21-43(34-44)53-37-54(64-61(63-53)41-18-5-2-6-19-41)50-35-42-20-7-8-23-45(42)46-24-9-10-25-47(46)50/h1-37H
• InChIKey: PGCMPZCDRZHNSV-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	16.39
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-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 155246942) is 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 c1ccc(-c2ccc(-c3nc4ccccc4c4c(-c5cccc(-c6cc(-c7cc8ccccc8c8ccccc78)nc(-c7ccccc7)n6)c5)c5c(cc34)oc3ccccc35)cc2)cc1.

What is the InChIKey of 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 PGCMPZCDRZHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c1-3-16-38(17-4-1)39-30-32-40(33-31-39)60-51-36-56-59(49-27-12-14-29-55(49)65-56)57(58(51)48-26-11-13-28-52(48)62-60)44-22-15-21-43(34-44)53-37-54(64-61(63-53)41-18-5-2-6-19-41)50-35-42-20-7-8-23-45(42)46-24-9-10-25-47(46)50/h1-37H.

What are the key properties of 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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?

2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 827.99 g/mol, XLogP of 16.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)phenyl]-14-(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 155246942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).