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

C46H33N — CID 171452275

IUPAC2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccccc2-c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C46H33N/c1-3-13-34(14-4-1)36-25-27-39(28-26-36)45-22-9-10-24-46(45)47(41-31-29-37(30-32-41)35-15-5-2-6-16-35)42-20-11-19-40(33-42)44-23-12-18-38-17-7-8-21-43(38)44/h1-33H/i11D,19D,20D,29D,30D,31D,32D,33D
InChIKeyFQRIJLYMSLSIDW-MKXFQRQRSA-N
MW607.83 g/mol
LogP12.98
Rot. Bonds7

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

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (PubChem CID 171452275) has the molecular formula C46H33N and a molecular weight of 607.83 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
PubChem CID171452275
Molecular FormulaC46H33N
Molecular Weight607.83 g/mol
Exact Mass607.31
IUPAC Name2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccccc2-c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C46H33N/c1-3-13-34(14-4-1)36-25-27-39(28-26-36)45-22-9-10-24-46(45)47(41-31-29-37(30-32-41)35-15-5-2-6-16-35)42-20-11-19-40(33-42)44-23-12-18-38-17-7-8-21-43(38)44/h1-33H/i11D,19D,20D,29D,30D,31D,32D,33D
InChIKeyFQRIJLYMSLSIDW-MKXFQRQRSA-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 ≤ 500607.83
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451213
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171451292
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-phenyl-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452597
2,3,5,6-tetradeuterio-4-phenyl-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 171452550
2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)-N-(2-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451055
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171452396
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451876
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2,3,5,6-tetradeuterio-4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
CID 172527859
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171451313
2,3,4,6-tetradeuterio-5-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 171451985
N-(2,3,4,6-tetradeuterio-5-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 171451497
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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The IUPAC name of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline (CID 171452275) is 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccccc2-c2ccc(-c3ccccc3)cc2)c2c([2H])c([2H])c(-c3ccccc3)c([2H])c2[2H])c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
The InChIKey is FQRIJLYMSLSIDW-MKXFQRQRSA-N. The full InChI is InChI=1S/C46H33N/c1-3-13-34(14-4-1)36-25-27-39(28-26-36)45-22-9-10-24-46(45)47(41-31-29-37(30-32-41)35-15-5-2-6-16-35)42-20-11-19-40(33-42)44-23-12-18-38-17-7-8-21-43(38)44/h1-33H/i11D,19D,20D,29D,30D,31D,32D,33D.
What are the key properties of 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline?
2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline has a molecular weight of 607.83 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 2,3,4,6-tetradeuterio-5-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline is sourced from PubChem (CID 171452275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).