4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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

C46H29N3O — CID 168734586

About 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 168734586) has the molecular formula C46H29N3O and a molecular weight of 664.91 g/mol. Its IUPAC name is 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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: 168734586
• Molecular Formula: C46H29N3O
• Molecular Weight: 664.91 g/mol
• Exact Mass: 664.39
• IUPAC Name: 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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(-c7c([2H])c([2H])c([2H])c(-n8c9c([2H])c([2H])c([2H])c([2H])c9c9c([2H])c([2H])c([2H])c([2H])c98)c7[2H])ncnc6c5c4)c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H29N3O/c1-2-10-30(11-3-1)31-20-22-32(23-21-31)33-12-8-13-34(26-33)35-24-25-43-40(28-35)45-46(50-43)44(47-29-48-45)36-14-9-15-37(27-36)49-41-18-6-4-16-38(41)39-17-5-7-19-42(39)49/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D
• InChIKey: XVVZKKHZGQIOOW-QPWZIQHHSA-N
• XLogP: 12.14
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.91
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 168734586) is 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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(-c7c([2H])c([2H])c([2H])c(-n8c9c([2H])c([2H])c([2H])c([2H])c9c9c([2H])c([2H])c([2H])c([2H])c98)c7[2H])ncnc6c5c4)c3[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 XVVZKKHZGQIOOW-QPWZIQHHSA-N. The full InChI is InChI=1S/C46H29N3O/c1-2-10-30(11-3-1)31-20-22-32(23-21-31)33-12-8-13-34(26-33)35-24-25-43-40(28-35)45-46(50-43)44(47-29-48-45)36-14-9-15-37(27-36)49-41-18-6-4-16-38(41)39-17-5-7-19-42(39)49/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,26D,27D.

What are the key properties of 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 664.91 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 168734586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).