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

C52H32N2O2 — CID 168734849

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

4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734849) has the molecular formula C52H32N2O2 and a molecular weight of 736.96 g/mol. Its IUPAC name is 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734849
• Molecular Formula: C52H32N2O2
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.37
• IUPAC Name: 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c(-c4ccc5oc6c(-c7cccc(-c8ccc(-c9c([2H])c([2H])c([2H])c%10c9oc9c([2H])c([2H])c([2H])c([2H])c9%10)cc8)c7)ncnc6c5c4)c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H32N2O2/c1-2-9-33(10-3-1)34-19-21-35(22-20-34)38-11-6-13-40(29-38)41-27-28-48-46(31-41)50-52(56-48)49(53-32-54-50)42-14-7-12-39(30-42)36-23-25-37(26-24-36)43-16-8-17-45-44-15-4-5-18-47(44)55-51(43)45/h1-32H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D,13D,15D,16D,17D,18D,19D,20D,21D,22D,29D
• InChIKey: NKNMFDBDIGASGY-KNHZIUASSA-N
• XLogP: 14.28
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 168734849) is 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c(-c4ccc5oc6c(-c7cccc(-c8ccc(-c9c([2H])c([2H])c([2H])c%10c9oc9c([2H])c([2H])c([2H])c([2H])c9%10)cc8)c7)ncnc6c5c4)c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is NKNMFDBDIGASGY-KNHZIUASSA-N. The full InChI is InChI=1S/C52H32N2O2/c1-2-9-33(10-3-1)34-19-21-35(22-20-34)38-11-6-13-40(29-38)41-27-28-48-46(31-41)50-52(56-48)49(53-32-54-50)42-14-7-12-39(30-42)36-23-25-37(26-24-36)43-16-8-17-45-44-15-4-5-18-47(44)55-51(43)45/h1-32H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D,13D,15D,16D,17D,18D,19D,20D,21D,22D,29D.

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

4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 736.96 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]phenyl]-8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).