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

C58H35N5O — CID 168734714

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

8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734714) has the molecular formula C58H35N5O and a molecular weight of 849.14 g/mol. Its IUPAC name is 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734714
• Molecular Formula: C58H35N5O
• Molecular Weight: 849.14 g/mol
• Exact Mass: 848.48
• IUPAC Name: 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c([2H])c(-c7ncnc8c7oc7ccc(-n9c%10c([2H])c([2H])c([2H])c([2H])c%10c%10c([2H])c([2H])c([2H])c([2H])c%109)cc78)c6[2H])c5c4[2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C58H35N5O/c1-2-14-39(15-3-1)61-52-24-11-7-20-45(52)47-32-36(26-29-53(47)61)37-25-28-46-44-19-6-10-23-51(44)63(54(46)33-37)40-16-12-13-38(31-40)56-58-57(60-35-59-56)48-34-41(27-30-55(48)64-58)62-49-21-8-4-17-42(49)43-18-5-9-22-50(43)62/h1-35H/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,26D,28D,29D,31D,32D,33D
• InChIKey: OTTCXKOTECKRLS-MUUZFGPASA-N
• XLogP: 15.00
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.14
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 168734714) is 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6c([2H])c([2H])c([2H])c(-c7ncnc8c7oc7ccc(-n9c%10c([2H])c([2H])c([2H])c([2H])c%10c%10c([2H])c([2H])c([2H])c([2H])c%109)cc78)c6[2H])c5c4[2H])c([2H])c([2H])c32)c([2H])c1[2H].

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

The InChIKey is OTTCXKOTECKRLS-MUUZFGPASA-N. The full InChI is InChI=1S/C58H35N5O/c1-2-14-39(15-3-1)61-52-24-11-7-20-45(52)47-32-36(26-29-53(47)61)37-25-28-46-44-19-6-10-23-51(44)63(54(46)33-37)40-16-12-13-38(31-40)56-58-57(60-35-59-56)48-34-41(27-30-55(48)64-58)62-49-21-8-4-17-42(49)43-18-5-9-22-50(43)62/h1-35H/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,26D,28D,29D,31D,32D,33D.

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

8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 849.14 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,8-heptadeuterio-7-[1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).