1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

C54H35NO — CID 171738042

About 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine

1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738042) has the molecular formula C54H35NO and a molecular weight of 726.96 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738042
• Molecular Formula: C54H35NO
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.35
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2c([2H])c([2H])c([2H])c3oc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C54H35NO/c1-3-12-41-34-45(21-19-36(41)9-1)39-25-30-48(31-26-39)55(51-17-8-18-52-53(51)50-32-27-40-11-5-6-16-49(40)54(50)56-52)47-28-23-38(24-29-47)43-14-7-15-44(33-43)46-22-20-37-10-2-4-13-42(37)35-46/h1-35H/i5D,6D,8D,11D,16D,17D,18D,23D,24D,27D,28D,29D,32D
• InChIKey: XDTJUQQHODDPOH-DAGQMKJGSA-N
• XLogP: 15.52
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine (CID 171738042) is 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2c([2H])c([2H])c([2H])c3oc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1cccc(-c2ccc3ccccc3c2)c1.

What is the InChIKey of 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is XDTJUQQHODDPOH-DAGQMKJGSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-12-41-34-45(21-19-36(41)9-1)39-25-30-48(31-26-39)55(51-17-8-18-52-53(51)50-32-27-40-11-5-6-16-49(40)54(50)56-52)47-28-23-38(24-29-47)43-14-7-15-44(33-43)46-22-20-37-10-2-4-13-42(37)35-46/h1-35H/i5D,6D,8D,11D,16D,17D,18D,23D,24D,27D,28D,29D,32D.

What are the key properties of 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine?

1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 726.96 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).