4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline

C50H33NO — CID 170541900

About 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline

4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline (PubChem CID 170541900) has the molecular formula C50H33NO and a molecular weight of 684.95 g/mol. Its IUPAC name is 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170541900
• Molecular Formula: C50H33NO
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.39
• IUPAC Name: 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)cc4)c32)c1[2H]
• InChI: InChI=1S/C50H33NO/c1-3-14-42-34(10-1)12-7-17-44(42)36-22-28-39(29-23-36)51(40-30-24-37(25-31-40)45-18-8-13-35-11-2-4-15-43(35)45)41-32-26-38(27-33-41)46-19-9-21-49-50(46)47-16-5-6-20-48(47)52-49/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: OQWRKZIZJHWWDI-DWNMPCLQSA-N
• XLogP: 14.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline (CID 170541900) is 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4ccc(N(c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)c5ccc(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)cc5)cc4)c32)c1[2H].

What is the InChIKey of 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline?

The InChIKey is OQWRKZIZJHWWDI-DWNMPCLQSA-N. The full InChI is InChI=1S/C50H33NO/c1-3-14-42-34(10-1)12-7-17-44(42)36-22-28-39(29-23-36)51(40-30-24-37(25-31-40)45-18-8-13-35-11-2-4-15-43(35)45)41-32-26-38(27-33-41)46-19-9-21-49-50(46)47-16-5-6-20-48(47)52-49/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline?

4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline has a molecular weight of 684.95 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N,N-bis[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170541900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).