N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C46H29NOS — CID 171738435

About N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738435) has the molecular formula C46H29NOS and a molecular weight of 658.90 g/mol. Its IUPAC name is N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738435
• Molecular Formula: C46H29NOS
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.29
• IUPAC Name: N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c([2H])c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
• InChI: InChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(40-19-10-20-41-45(40)39-28-25-31-13-4-5-16-37(31)46(39)48-41)34-26-23-32(24-27-34)36-18-9-22-43-44(36)38-17-6-7-21-42(38)49-43/h1-29H/i6D,7D,8D,9D,14D,15D,17D,18D,21D,22D,23D,24D,26D,27D,29D
• InChIKey: SLKDLEZWVBSNBH-WKOHPYMFSA-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	658.90
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738435) is N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(-c2ccccc2)c([2H])c(N(c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H].

What is the InChIKey of N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

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

What are the key properties of N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 658.90 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-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-N-(2,3,4,6-tetradeuterio-5-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).