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

C46H33N — CID 171451806

IUPAC2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H33N/c1-3-12-34(13-4-1)37-22-25-39(26-23-37)45-20-9-10-21-46(45)47(43-30-28-38(29-31-43)35-14-5-2-6-15-35)44-19-11-18-41(33-44)42-27-24-36-16-7-8-17-40(36)32-42/h1-33H/i28D,29D,30D,31D
InChIKeyYDEQRMYKAQYEDH-QYFQVZQBSA-N
MW603.80 g/mol
LogP12.98
Rot. Bonds7

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

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline (PubChem CID 171451806) has the molecular formula C46H33N and a molecular weight of 603.80 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline
PubChem CID171451806
Molecular FormulaC46H33N
Molecular Weight603.80 g/mol
Exact Mass603.29
IUPAC Name2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H33N/c1-3-12-34(13-4-1)37-22-25-39(26-23-37)45-20-9-10-21-46(45)47(43-30-28-38(29-31-43)35-14-5-2-6-15-35)44-19-11-18-41(33-44)42-27-24-36-16-7-8-17-40(36)32-42/h1-33H/i28D,29D,30D,31D
InChIKeyYDEQRMYKAQYEDH-QYFQVZQBSA-N
XLogP12.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-4-(3-phenylphenyl)aniline
CID 171451141
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452507
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451676
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline
CID 171452131
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171451196
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451860
N-(3-naphthalen-2-ylphenyl)-N-[4-(2-naphthalen-2-ylphenyl)phenyl]-2-(4-phenylphenyl)aniline
CID 167271677
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]aniline
CID 171452808
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171451451
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
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452063
N-(3-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501217

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline (CID 171451806) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline?
The InChIKey is YDEQRMYKAQYEDH-QYFQVZQBSA-N. The full InChI is InChI=1S/C46H33N/c1-3-12-34(13-4-1)37-22-25-39(26-23-37)45-20-9-10-21-46(45)47(43-30-28-38(29-31-43)35-14-5-2-6-15-35)44-19-11-18-41(33-44)42-27-24-36-16-7-8-17-40(36)32-42/h1-33H/i28D,29D,30D,31D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline?
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline has a molecular weight of 603.80 g/mol, XLogP of 12.98, 7 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-2-ylphenyl)-4-phenyl-N-[2-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 171451806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).