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

C56H39N — CID 171451005

IUPAC2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C56H39N/c1-2-11-40(12-3-1)41-23-25-42(26-24-41)43-27-33-50(34-28-43)57(52-37-31-47(32-38-52)55-21-9-15-45-13-4-6-19-53(45)55)51-35-29-44(30-36-51)48-17-8-18-49(39-48)56-22-10-16-46-14-5-7-20-54(46)56/h1-39H/i27D,28D,33D,34D
InChIKeySATHKYBMTUUQLJ-ZXSWNJLASA-N
MW729.96 g/mol
LogP15.80
Rot. Bonds8

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

2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 171451005) 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-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
PubChem CID171451005
Molecular FormulaC56H39N
Molecular Weight729.96 g/mol
Exact Mass729.33
IUPAC Name2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C56H39N/c1-2-11-40(12-3-1)41-23-25-42(26-24-41)43-27-33-50(34-28-43)57(52-37-31-47(32-38-52)55-21-9-15-45-13-4-6-19-53(45)55)51-35-29-44(30-36-51)48-17-8-18-49(39-48)56-22-10-16-46-14-5-7-20-54(46)56/h1-39H/i27D,28D,33D,34D
InChIKeySATHKYBMTUUQLJ-ZXSWNJLASA-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-(3-phenylphenyl)phenyl]aniline
CID 171452182
2,3,5,6-tetradeuterio-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 171451662
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171452161
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451752
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171451835
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451925
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451520
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171451550
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenanthren-2-yl-N-(4-phenylphenyl)aniline
CID 171451477
N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 171451825
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 171452970
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451381

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline (CID 171451005) is 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc(-c4cccc5ccccc45)c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
The InChIKey is SATHKYBMTUUQLJ-ZXSWNJLASA-N. The full InChI is InChI=1S/C56H39N/c1-2-11-40(12-3-1)41-23-25-42(26-24-41)43-27-33-50(34-28-43)57(52-37-31-47(32-38-52)55-21-9-15-45-13-4-6-19-53(45)55)51-35-29-44(30-36-51)48-17-8-18-49(39-48)56-22-10-16-46-14-5-7-20-54(46)56/h1-39H/i27D,28D,33D,34D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-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-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 171451005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).