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

C42H27NO — CID 171738571

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

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738571) has the molecular formula C42H27NO and a molecular weight of 572.75 g/mol. Its IUPAC name is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-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-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738571
• Molecular Formula: C42H27NO
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.28
• IUPAC Name: N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc2ccccc12
• InChI: InChI=1S/C42H27NO/c1-4-15-33-28(10-1)13-7-18-34(33)31-22-25-32(26-23-31)43(38-19-8-14-29-11-2-5-16-35(29)38)39-20-9-21-40-41(39)37-27-24-30-12-3-6-17-36(30)42(37)44-40/h1-27H/i2D,5D,8D,11D,14D,16D,19D,22D,23D,25D,26D
• InChIKey: HNBDPOFFDBGELC-HFTVGJJZSA-N
• XLogP: 12.18
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-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-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738571) is N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-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-(2,3,5,6-tetradeuterio-4-naphthalen-1-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-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc2ccccc12.

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

The InChIKey is HNBDPOFFDBGELC-HFTVGJJZSA-N. The full InChI is InChI=1S/C42H27NO/c1-4-15-33-28(10-1)13-7-18-34(33)31-22-25-32(26-23-31)43(38-19-8-14-29-11-2-5-16-35(29)38)39-20-9-21-40-41(39)37-27-24-30-12-3-6-17-36(30)42(37)44-40/h1-27H/i2D,5D,8D,11D,14D,16D,19D,22D,23D,25D,26D.

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

N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 572.75 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).