N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C₄₄H₂₇NO₂ — CID 171738205

About N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738205) has the molecular formula C₄₄H₂₇NO₂ and a molecular weight of 612.77 g/mol. Its IUPAC name is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738205
• Molecular Formula: C₄₄H₂₇NO₂
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.27
• IUPAC Name: N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(-c2cccc3c2oc2ccccc23)c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
• InChI: InChI=1S/C44H27NO2/c1-3-16-32-28(11-1)13-8-21-38(32)45(39-22-10-24-41-42(39)37-26-25-29-12-2-4-17-33(29)44(37)47-41)31-15-7-14-30(27-31)34-19-9-20-36-35-18-5-6-23-40(35)46-43(34)36/h1-27H/i1D,3D,7D,8D,11D,13D,14D,15D,16D,21D,27D
• InChIKey: QDUNCJLJQAGDRI-NSCQUNJISA-N
• XLogP: 12.93
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738205) is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(-c2cccc3c2oc2ccccc23)c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c1[2H].

What is the InChIKey of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is QDUNCJLJQAGDRI-NSCQUNJISA-N. The full InChI is InChI=1S/C44H27NO2/c1-3-16-32-28(11-1)13-8-21-38(32)45(39-22-10-24-41-42(39)37-26-25-29-12-2-4-17-33(29)44(37)47-41)31-15-7-14-30(27-31)34-19-9-20-36-35-18-5-6-23-40(35)46-43(34)36/h1-27H/i1D,3D,7D,8D,11D,13D,14D,15D,16D,21D,27D.

What are the key properties of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 612.77 g/mol, XLogP of 12.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,4,6-tetradeuterio-5-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171738205 — identifiers, structure, computed properties (public domain)

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