2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine

C48H29NO2S — CID 164954686

About 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine

2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine (PubChem CID 164954686) has the molecular formula C48H29NO2S and a molecular weight of 704.96 g/mol. Its IUPAC name is 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine
• PubChem CID: 164954686
• Molecular Formula: C48H29NO2S
• Molecular Weight: 704.96 g/mol
• Exact Mass: 704.32
• IUPAC Name: 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc(N(c5ccc(-c6c([2H])c([2H])c([2H])c7c6sc6c([2H])c([2H])c([2H])c([2H])c67)cc5)c5c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)cc4)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C48H29NO2S/c1-4-18-42-36(10-1)38-15-7-13-34(47(38)51-42)30-22-26-32(27-23-30)49(41-17-9-20-44-46(41)40-12-2-5-19-43(40)50-44)33-28-24-31(25-29-33)35-14-8-16-39-37-11-3-6-21-45(37)52-48(35)39/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: TVHDOOGFEZTSKO-DWNMPCLQSA-N
• XLogP: 14.66
• TPSA: 29.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.96
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine?

The IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine (CID 164954686) is 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine.

What is the SMILES notation for 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine?

The canonical SMILES for 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc(N(c5ccc(-c6c([2H])c([2H])c([2H])c7c6sc6c([2H])c([2H])c([2H])c([2H])c67)cc5)c5c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)cc4)c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine?

The InChIKey is TVHDOOGFEZTSKO-DWNMPCLQSA-N. The full InChI is InChI=1S/C48H29NO2S/c1-4-18-42-36(10-1)38-15-7-13-34(47(38)51-42)30-22-26-32(27-23-30)49(41-17-9-20-44-46(41)40-12-2-5-19-43(40)50-44)33-28-24-31(25-29-33)35-14-8-16-39-37-11-3-6-21-45(37)52-48(35)39/h1-29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine?

2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine has a molecular weight of 704.96 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9-heptadeuterio-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 164954686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).