N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C46H29NOS — CID 171739233

About N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171739233) has the molecular formula C46H29NOS and a molecular weight of 651.86 g/mol. Its IUPAC name is N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171739233
• Molecular Formula: C46H29NOS
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.25
• IUPAC Name: N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c(-c3cccc4c3sc3ccccc34)c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c(-c2ccccc2)c1[2H]
• InChI: InChI=1S/C46H29NOS/c1-2-13-30(14-3-1)34-18-6-8-23-40(34)47(41-24-12-25-42-44(41)39-28-27-31-15-4-5-19-35(31)45(39)48-42)33-17-10-16-32(29-33)36-21-11-22-38-37-20-7-9-26-43(37)49-46(36)38/h1-29H/i6D,8D,10D,16D,17D,18D,23D,29D
• InChIKey: VXULFBMCPPMGSV-LSTSSFHPSA-N
• XLogP: 13.91
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171739233) is N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

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

The canonical SMILES for N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c([2H])c(N(c2c([2H])c([2H])c([2H])c(-c3cccc4c3sc3ccccc34)c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c(-c2ccccc2)c1[2H].

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

The InChIKey is VXULFBMCPPMGSV-LSTSSFHPSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-13-30(14-3-1)34-18-6-8-23-40(34)47(41-24-12-25-42-44(41)39-28-27-31-15-4-5-19-35(31)45(39)48-42)33-17-10-16-32(29-33)36-21-11-22-38-37-20-7-9-26-43(37)49-46(36)38/h1-29H/i6D,8D,10D,16D,17D,18D,23D,29D.

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

N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 651.86 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,4,5-tetradeuterio-6-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171739233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).