N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine

C44H29NO — CID 167339270

About N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine

N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine (PubChem CID 167339270) has the molecular formula C44H29NO and a molecular weight of 599.80 g/mol. Its IUPAC name is N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine.

Molecular Properties

• Compound Name: N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine
• PubChem CID: 167339270
• Molecular Formula: C44H29NO
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3ccccc3c3oc4ccc(N(c5ccccc5)c5ccc(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])cc5)cc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H29NO/c1-3-12-32(13-4-1)40-28-35-15-9-10-18-39(35)44-43(40)41-29-38(25-26-42(41)46-44)45(36-16-5-2-6-17-36)37-23-21-31(22-24-37)34-20-19-30-11-7-8-14-33(30)27-34/h1-29H/i1D,3D,4D,7D,8D,11D,12D,13D,14D,19D,20D,27D
• InChIKey: ZAVDRNDWFRFBDD-LUPFJFQMSA-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	599.80
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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine?

The IUPAC name of N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine (CID 167339270) is N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine.

What is the SMILES notation for N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine?

The canonical SMILES for N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine is [2H]c1c([2H])c([2H])c(-c2cc3ccccc3c3oc4ccc(N(c5ccccc5)c5ccc(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])cc5)cc4c23)c([2H])c1[2H].

What is the InChIKey of N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine?

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

What are the key properties of N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine?

N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine has a molecular weight of 599.80 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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-8-amine is sourced from PubChem (CID 167339270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).