4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C53H32N2O — CID 168734692

About 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734692) has the molecular formula C53H32N2O and a molecular weight of 741.02 g/mol. Its IUPAC name is 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734692
• Molecular Formula: C53H32N2O
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.43
• IUPAC Name: 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[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(-c2c([2H])c([2H])c(-c3ccc4oc5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c8c(c7[2H])-c7c([2H])c([2H])c([2H])c([2H])c7C87c8c([2H])c([2H])c([2H])c([2H])c8-c8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])ncnc5c4c3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C53H32N2O/c1-2-11-33(12-3-1)34-21-23-35(24-22-34)37-26-28-49-44(31-37)51-52(56-49)50(54-32-55-51)39-14-10-13-36(29-39)38-25-27-48-43(30-38)42-17-6-9-20-47(42)53(48)45-18-7-4-15-40(45)41-16-5-8-19-46(41)53/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,27D,29D,30D
• InChIKey: SZFXVAGDVUNHBN-VSEVPMQASA-N
• XLogP: 13.39
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 168734692) is 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[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 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[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(-c2c([2H])c([2H])c(-c3ccc4oc5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c8c(c7[2H])-c7c([2H])c([2H])c([2H])c([2H])c7C87c8c([2H])c([2H])c([2H])c([2H])c8-c8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])ncnc5c4c3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is SZFXVAGDVUNHBN-VSEVPMQASA-N. The full InChI is InChI=1S/C53H32N2O/c1-2-11-33(12-3-1)34-21-23-35(24-22-34)37-26-28-49-44(31-37)51-52(56-49)50(54-32-55-51)39-14-10-13-36(29-39)38-25-27-48-43(30-38)42-17-6-9-20-47(42)53(48)45-18-7-4-15-40(45)41-16-5-8-19-46(41)53/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,27D,29D,30D.

What are the key properties of 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 741.02 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,4,6-tetradeuterio-5-(1,1',2,2',3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuterio-9,9'-spirobi[fluorene]-3-yl)phenyl]-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).