1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine

C50H32N2O2 — CID 159592699

About 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine

1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine (PubChem CID 159592699) has the molecular formula C50H32N2O2 and a molecular weight of 725.01 g/mol. Its IUPAC name is 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine
• PubChem CID: 159592699
• Molecular Formula: C50H32N2O2
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.45
• IUPAC Name: 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5oc6c(c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n6-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H32N2O2/c1-3-12-33(13-4-1)34-22-27-38(28-23-34)51(45-20-11-18-41-40-16-8-10-21-46(40)53-49(41)45)39-29-24-35(25-30-39)36-26-31-47-43(32-36)48-42-17-7-9-19-44(42)52(50(48)54-47)37-14-5-2-6-15-37/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,26D,27D,28D,29D,30D,31D,32D
• InChIKey: BKUHKOYOBHUCIK-YSXIVWSZSA-N
• XLogP: 14.23
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine?

The IUPAC name of 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine (CID 159592699) is 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine.

What is the SMILES notation for 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine?

The canonical SMILES for 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5oc6c(c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4n6-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine?

The InChIKey is BKUHKOYOBHUCIK-YSXIVWSZSA-N. The full InChI is InChI=1S/C50H32N2O2/c1-3-12-33(13-4-1)34-22-27-38(28-23-34)51(45-20-11-18-41-40-16-8-10-21-46(40)53-49(41)45)39-29-24-35(25-30-39)36-26-31-47-43(32-36)48-42-17-7-9-19-44(42)52(50(48)54-47)37-14-5-2-6-15-37/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,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine?

1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine has a molecular weight of 725.01 g/mol, XLogP of 14.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,7,8,9-heptadeuterio-N-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[2,3-b]indol-2-yl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-amine is sourced from PubChem (CID 159592699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).