1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

C40H23N3O2 — CID 168734936

About 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 168734936) has the molecular formula C40H23N3O2 and a molecular weight of 596.76 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 168734936
• Molecular Formula: C40H23N3O2
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.30
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc4c(-c5c([2H])c([2H])c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c8oc9c([2H])c([2H])c([2H])c([2H])c9c8c([2H])c([2H])c76)c5[2H])ncnc4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C40H23N3O2/c1-2-9-24(10-3-1)25-17-20-35-31(22-25)38-40(45-35)37(41-23-42-38)26-11-8-12-27(21-26)43-32-15-6-4-14-30(32)36-33(43)19-18-29-28-13-5-7-16-34(28)44-39(29)36/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,21D
• InChIKey: JWEAJGQJCKRFQO-DSZMZLLBSA-N
• XLogP: 10.71
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 168734936) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3oc4c(-c5c([2H])c([2H])c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c8oc9c([2H])c([2H])c([2H])c([2H])c9c8c([2H])c([2H])c76)c5[2H])ncnc4c3c2)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is JWEAJGQJCKRFQO-DSZMZLLBSA-N. The full InChI is InChI=1S/C40H23N3O2/c1-2-9-24(10-3-1)25-17-20-35-31(22-25)38-40(45-35)37(41-23-42-38)26-11-8-12-27(21-26)43-32-15-6-4-14-30(32)36-33(43)19-18-29-28-13-5-7-16-34(28)44-39(29)36/h1-23H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,21D.

What are the key properties of 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole?

1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 596.76 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[2,3,4,6-tetradeuterio-5-[8-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 168734936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).