8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C52H31N3O — CID 176876388

About 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176876388) has the molecular formula C52H31N3O and a molecular weight of 727.93 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 176876388
• Molecular Formula: C52H31N3O
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.33
• IUPAC Name: 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc4c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])nc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)nc4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C52H31N3O/c1-4-13-32(14-5-1)34-23-25-35(26-24-34)49-51-50(42-31-36(27-30-45(42)56-51)33-15-6-2-7-16-33)54-52(53-49)41-28-29-44-48-46(41)39-20-11-10-19-38(39)40-21-12-22-43(47(40)48)55(44)37-17-8-3-9-18-37/h1-31H/i1D,2D,4D,5D,6D,7D,13D,14D,15D,16D,23D,24D,25D,26D
• InChIKey: CFOFQKZMHOSEDF-IBVWJSBASA-N
• XLogP: 13.89
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	13.89
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 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 176876388) is 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2ccc3oc4c(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c5[2H])nc(-c5ccc6c7c5c5ccccc5c5cccc(c57)n6-c5ccccc5)nc4c3c2)c([2H])c1[2H].

What is the InChIKey of 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is CFOFQKZMHOSEDF-IBVWJSBASA-N. The full InChI is InChI=1S/C52H31N3O/c1-4-13-32(14-5-1)34-23-25-35(26-24-34)49-51-50(42-31-36(27-30-45(42)56-51)33-15-6-2-7-16-33)54-52(53-49)41-28-29-44-48-46(41)39-20-11-10-19-38(39)40-21-12-22-43(47(40)48)55(44)37-17-8-3-9-18-37/h1-31H/i1D,2D,4D,5D,6D,7D,13D,14D,15D,16D,23D,24D,25D,26D.

What are the key properties of 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.93 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3,4,5,6-pentadeuteriophenyl)-2-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176876388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).