2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

C54H35NO2 — CID 176824551

About 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (PubChem CID 176824551) has the molecular formula C54H35NO2 and a molecular weight of 765.09 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
• PubChem CID: 176824551
• Molecular Formula: C54H35NO2
• Molecular Weight: 765.09 g/mol
• Exact Mass: 764.49
• IUPAC Name: 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H35NO2/c1-3-13-36(14-4-1)38-23-28-41(29-24-38)55(42-30-25-39(26-31-42)37-15-5-2-6-16-37)49-34-33-47(54-53(49)48-20-10-12-22-51(48)57-54)44-18-8-7-17-43(44)40-27-32-46-45-19-9-11-21-50(45)56-52(46)35-40/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,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: JGMNTRDXMNGQHG-HNLFIKSUSA-N
• XLogP: 15.62
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.09
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The IUPAC name of 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (CID 176824551) is 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

What is the SMILES notation for 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The canonical SMILES for 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The InChIKey is JGMNTRDXMNGQHG-HNLFIKSUSA-N. The full InChI is InChI=1S/C54H35NO2/c1-3-13-36(14-4-1)38-23-28-41(29-24-38)55(42-30-25-39(26-31-42)37-15-5-2-6-16-37)49-34-33-47(54-53(49)48-20-10-12-22-51(48)57-54)44-18-8-7-17-43(44)40-27-32-46-45-19-9-11-21-50(45)56-52(46)35-40/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,27D,28D,29D,30D,31D,32D,33D,34D,35D.

What are the key properties of 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine has a molecular weight of 765.09 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7,8,9-hexadeuterio-4-[2,3,4,5-tetradeuterio-6-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 176824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).