2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

C40H27NO — CID 170941936

About 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 170941936) has the molecular formula C40H27NO and a molecular weight of 556.78 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 170941936
• Molecular Formula: C40H27NO
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.33
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c5c4[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2)c([2H])c1[2H]
• InChI: InChI=1S/C40H27NO/c1-3-9-28(10-4-1)29-17-22-34(23-18-29)41(33-11-5-2-6-12-33)35-24-19-30(20-25-35)32-16-15-31-21-26-39-40(37(31)27-32)36-13-7-8-14-38(36)42-39/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,26D,27D
• InChIKey: CERYDMBZZVUUNT-JQVKWIRNSA-N
• XLogP: 11.54
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 170941936) is 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4c([2H])c([2H])c5c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c6c5c4[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2)c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The InChIKey is CERYDMBZZVUUNT-JQVKWIRNSA-N. The full InChI is InChI=1S/C40H27NO/c1-3-9-28(10-4-1)29-17-22-34(23-18-29)41(33-11-5-2-6-12-33)35-24-19-30(20-25-35)32-16-15-31-21-26-39-40(37(31)27-32)36-13-7-8-14-38(36)42-39/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,21D,26D,27D.

What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 556.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentadeuterio-N-[4-(1,3,4,5,6,8,9,10,11-nonadeuterionaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 170941936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).