4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline

C92H67N3 — CID 160545083

About 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline

4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 160545083) has the molecular formula C92H67N3 and a molecular weight of 1258.84 g/mol. Its IUPAC name is 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

• Compound Name: 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
• PubChem CID: 160545083
• Molecular Formula: C92H67N3
• Molecular Weight: 1258.84 g/mol
• Exact Mass: 1257.81
• IUPAC Name: 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(Nc3ccc(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc(Nc4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)cc3)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(Nc4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)cc3)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/2C32H23N.C28H21N/c1-3-11-29-23(7-1)9-5-13-31(29)25-15-19-27(20-16-25)33-28-21-17-26(18-22-28)32-14-6-10-24-8-2-4-12-30(24)32;1-2-8-27-22-28(13-12-23(27)6-1)24-14-18-29(19-15-24)33-30-20-16-26(17-21-30)32-11-5-9-25-7-3-4-10-31(25)32;1-2-7-21(8-3-1)22-13-17-25(18-14-22)29-26-19-15-24(16-20-26)28-12-6-10-23-9-4-5-11-27(23)28/h2*1-22,33H;1-20,29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,17D,18D
• InChIKey: QXHVZWWUFVKIDV-VTSTWNKNSA-N
• XLogP: 26.06
• TPSA: 36.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.84
LogP ≤ 5	26.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?

The IUPAC name of 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 160545083) is 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.

What is the SMILES notation for 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?

The canonical SMILES for 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(Nc3ccc(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c([2H])c2[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc(Nc4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)cc3)c([2H])c([2H])c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(Nc4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)cc3)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?

The InChIKey is QXHVZWWUFVKIDV-VTSTWNKNSA-N. The full InChI is InChI=1S/2C32H23N.C28H21N/c1-3-11-29-23(7-1)9-5-13-31(29)25-15-19-27(20-16-25)33-28-21-17-26(18-22-28)32-14-6-10-24-8-2-4-12-30(24)32;1-2-8-27-22-28(13-12-23(27)6-1)24-14-18-29(19-15-24)33-30-20-16-26(17-21-30)32-11-5-9-25-7-3-4-10-31(25)32;1-2-7-21(8-3-1)22-13-17-25(18-14-22)29-26-19-15-24(16-20-26)28-12-6-10-23-9-4-5-11-27(23)28/h2*1-22,33H;1-20,29H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,22D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,17D,18D.

What are the key properties of 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?

4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 1258.84 g/mol, XLogP of 26.06, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline;2,3,5,6-tetradeuterio-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 160545083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).