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

C44H29NO — CID 170676838

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

N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine (PubChem CID 170676838) has the molecular formula C44H29NO and a molecular weight of 598.79 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine
• PubChem CID: 170676838
• Molecular Formula: C44H29NO
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.29
• IUPAC Name: N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc3ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C44H29NO/c1-3-14-36-30(10-1)12-7-17-37(36)32-22-26-34(27-23-32)45(42-20-8-13-31-11-2-4-15-38(31)42)35-28-24-33(25-29-35)39-18-9-19-41-40-16-5-6-21-43(40)46-44(39)41/h1-29H/i1D,3D,7D,10D,12D,14D,17D,22D,23D,26D,27D
• InChIKey: HNIJXKVQNCVPMF-KMCZRMNGSA-N
• XLogP: 12.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine?

The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine (CID 170676838) is N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine?

The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine is [2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc3ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is HNIJXKVQNCVPMF-KMCZRMNGSA-N. The full InChI is InChI=1S/C44H29NO/c1-3-14-36-30(10-1)12-7-17-37(36)32-22-26-34(27-23-32)45(42-20-8-13-31-11-2-4-15-38(31)42)35-28-24-33(25-29-35)39-18-9-19-41-40-16-5-6-21-43(40)46-44(39)41/h1-29H/i1D,3D,7D,10D,12D,14D,17D,22D,23D,26D,27D.

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

N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine has a molecular weight of 598.79 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-4-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 170676838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).