14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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

C57H35N3O — CID 155246868

About 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 155246868) has the molecular formula C57H35N3O and a molecular weight of 777.93 g/mol. Its IUPAC name is 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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: 155246868
• Molecular Formula: C57H35N3O
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.28
• IUPAC Name: 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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: c1ccc(-c2ccc(-c3c4c(cc5c(-c6cccc(-c7cc(-c8ccc9ccccc9c8)nc(-c8ccccc8)n7)c6)nc6ccccc6c35)oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C57H35N3O/c1-3-14-36(15-4-1)38-26-29-39(30-27-38)53-54-45-22-9-11-24-48(45)58-56(47(54)34-52-55(53)46-23-10-12-25-51(46)61-52)44-21-13-20-42(33-44)49-35-50(60-57(59-49)40-17-5-2-6-18-40)43-31-28-37-16-7-8-19-41(37)32-43/h1-35H
• InChIKey: MRAGPAVCUTURON-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	15.23
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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 155246868) is 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 c1ccc(-c2ccc(-c3c4c(cc5c(-c6cccc(-c7cc(-c8ccc9ccccc9c8)nc(-c8ccccc8)n7)c6)nc6ccccc6c35)oc3ccccc34)cc2)cc1.

What is the InChIKey of 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 MRAGPAVCUTURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3O/c1-3-14-36(15-4-1)38-26-29-39(30-27-38)53-54-45-22-9-11-24-48(45)58-56(47(54)34-52-55(53)46-23-10-12-25-51(46)61-52)44-21-13-20-42(33-44)49-35-50(60-57(59-49)40-17-5-2-6-18-40)43-31-28-37-16-7-8-19-41(37)32-43/h1-35H.

What are the key properties of 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 777.93 g/mol, XLogP of 15.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-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 155246868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).