2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline

C56H39N — CID 172527032

IUPAC2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H39N/c1-3-13-40(14-4-1)47-20-11-21-48(39-47)41-25-32-49(33-26-41)57(50-34-27-45(28-35-50)53-24-12-19-42-17-7-9-22-52(42)53)51-36-29-46(30-37-51)56-54-23-10-8-18-44(54)31-38-55(56)43-15-5-2-6-16-43/h1-39H/i25D,26D,32D,33D
InChIKeyUXQUADIPTPUGTK-GFTJWIPQSA-N
MW729.96 g/mol
LogP15.80
Rot. Bonds8

About 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline

2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline (PubChem CID 172527032) has the molecular formula C56H39N and a molecular weight of 729.96 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
PubChem CID172527032
Molecular FormulaC56H39N
Molecular Weight729.96 g/mol
Exact Mass729.33
IUPAC Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H39N/c1-3-13-40(14-4-1)47-20-11-21-48(39-47)41-25-32-49(33-26-41)57(50-34-27-45(28-35-50)53-24-12-19-42-17-7-9-22-52(42)53)51-36-29-46(30-37-51)56-54-23-10-8-18-44(54)31-38-55(56)43-15-5-2-6-16-43/h1-39H/i25D,26D,32D,33D
InChIKeyUXQUADIPTPUGTK-GFTJWIPQSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527834
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526894
2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 172527502
2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527562
2,3,5,6-tetradeuterio-N-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527065
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527136
2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527619
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527714
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527560
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527741
2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527428
2,3,5,6-tetradeuterio-4-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526883

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline (CID 172527032) is 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3c(-c4ccccc4)ccc4ccccc34)cc2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline?
The InChIKey is UXQUADIPTPUGTK-GFTJWIPQSA-N. The full InChI is InChI=1S/C56H39N/c1-3-13-40(14-4-1)47-20-11-21-48(39-47)41-25-32-49(33-26-41)57(50-34-27-45(28-35-50)53-24-12-19-42-17-7-9-22-52(42)53)51-36-29-46(30-37-51)56-54-23-10-8-18-44(54)31-38-55(56)43-15-5-2-6-16-43/h1-39H/i25D,26D,32D,33D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline has a molecular weight of 729.96 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline is sourced from PubChem (CID 172527032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).