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

C48H31NO — CID 171737917

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

N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737917) has the molecular formula C48H31NO and a molecular weight of 645.83 g/mol. Its IUPAC name is N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171737917
• Molecular Formula: C48H31NO
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.29
• IUPAC Name: N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4ccccc4c3)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H]
• InChI: InChI=1S/C48H31NO/c1-2-13-36-30-37(23-22-32(36)10-1)33-24-27-39(28-25-33)49(40-16-7-15-38(31-40)42-19-8-14-34-11-3-5-17-41(34)42)45-20-9-21-46-47(45)44-29-26-35-12-4-6-18-43(35)48(44)50-46/h1-31H/i7D,15D,16D,24D,25D,27D,28D,31D
• InChIKey: YSMRHCUUZVTLEM-NXDRRJGKSA-N
• XLogP: 13.85
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171737917) is N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

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

The canonical SMILES for N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2c([2H])c([2H])c(-c3ccc4ccccc4c3)c([2H])c2[2H])c2cccc3oc4c5ccccc5ccc4c23)c1[2H].

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

The InChIKey is YSMRHCUUZVTLEM-NXDRRJGKSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-13-36-30-37(23-22-32(36)10-1)33-24-27-39(28-25-33)49(40-16-7-15-38(31-40)42-19-8-14-34-11-3-5-17-41(34)42)45-20-9-21-46-47(45)44-29-26-35-12-4-6-18-43(35)48(44)50-46/h1-31H/i7D,15D,16D,24D,25D,27D,28D,31D.

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

N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 645.83 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).