2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline

C44H31N — CID 171451372

IUPAC2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc(-c4ccc5ccccc5c4)c3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H31N/c1-2-10-32(11-3-1)35-24-26-42(27-25-35)45(43-18-8-16-38(30-43)40-22-20-33-12-4-6-14-36(33)28-40)44-19-9-17-39(31-44)41-23-21-34-13-5-7-15-37(34)29-41/h1-31H/i1D,2D,3D,10D,11D,24D,25D,26D,27D
InChIKeyFAYCCJGWYGVMJT-IXJJEQHJSA-N
MW582.79 g/mol
LogP12.46
Rot. Bonds6

About 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline

2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 171451372) has the molecular formula C44H31N and a molecular weight of 582.79 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
PubChem CID171451372
Molecular FormulaC44H31N
Molecular Weight582.79 g/mol
Exact Mass582.30
IUPAC Name2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc(-c4ccc5ccccc5c4)c3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H31N/c1-2-10-32(11-3-1)35-24-26-42(27-25-35)45(43-18-8-16-38(30-43)40-22-20-33-12-4-6-14-36(33)28-40)44-19-9-17-39(31-44)41-23-21-34-13-5-7-15-37(34)29-41/h1-31H/i1D,2D,3D,10D,11D,24D,25D,26D,27D
InChIKeyFAYCCJGWYGVMJT-IXJJEQHJSA-N
XLogP12.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,5,6-tetradeuterio-4-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452175
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451203
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
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171451879
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-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 171452428
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451790
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-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
CID 171450906
2,3,5,6-tetradeuterio-N,N-bis(3-phenanthren-9-ylphenyl)-4-(4-phenylphenyl)aniline;2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline;2,3,5,6-tetradeuterio-4-naphthalen-2-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline;2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 163575939

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 171451372) is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc(-c4ccc5ccccc5c4)c3)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?
The InChIKey is FAYCCJGWYGVMJT-IXJJEQHJSA-N. The full InChI is InChI=1S/C44H31N/c1-2-10-32(11-3-1)35-24-26-42(27-25-35)45(43-18-8-16-38(30-43)40-22-20-33-12-4-6-14-36(33)28-40)44-19-9-17-39(31-44)41-23-21-34-13-5-7-15-37(34)29-41/h1-31H/i1D,2D,3D,10D,11D,24D,25D,26D,27D.
What are the key properties of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 582.79 g/mol, XLogP of 12.46, 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,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 171451372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).