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

C40H29N — CID 171452136

IUPAC2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C40H29N/c1-3-11-30(12-4-1)32-21-25-36(26-22-32)41(37-27-23-33(24-28-37)31-13-5-2-6-14-31)38-18-9-17-35(29-38)40-20-10-16-34-15-7-8-19-39(34)40/h1-29H/i21D,22D,25D,26D
InChIKeyXIABMYHGZJHHJK-KHNROQILSA-N
MW527.70 g/mol
LogP11.31
Rot. Bonds6

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 171452136) has the molecular formula C40H29N and a molecular weight of 527.70 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID171452136
Molecular FormulaC40H29N
Molecular Weight527.70 g/mol
Exact Mass527.26
IUPAC Name2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C40H29N/c1-3-11-30(12-4-1)32-21-25-36(26-22-32)41(37-27-23-33(24-28-37)31-13-5-2-6-14-31)38-18-9-17-35(29-38)40-20-10-16-34-15-7-8-19-39(34)40/h1-29H/i21D,22D,25D,26D
InChIKeyXIABMYHGZJHHJK-KHNROQILSA-N
XLogP11.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 171452161
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
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-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452705
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452028
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 171451005
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-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527714
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)aniline
CID 171451869
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-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-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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (CID 171452136) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is XIABMYHGZJHHJK-KHNROQILSA-N. The full InChI is InChI=1S/C40H29N/c1-3-11-30(12-4-1)32-21-25-36(26-22-32)41(37-27-23-33(24-28-37)31-13-5-2-6-14-31)38-18-9-17-35(29-38)40-20-10-16-34-15-7-8-19-39(34)40/h1-29H/i21D,22D,25D,26D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 527.70 g/mol, XLogP of 11.31, 6 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-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171452136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).