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

C44H31N — CID 171452131

IUPAC2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1ccccc1
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/i24D,25D,26D,27D
InChIKeyFAYCCJGWYGVMJT-ZTHNUDSJSA-N
MW577.76 g/mol
LogP12.46
Rot. Bonds6

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

2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline (PubChem CID 171452131) has the molecular formula C44H31N and a molecular weight of 577.76 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline
PubChem CID171452131
Molecular FormulaC44H31N
Molecular Weight577.76 g/mol
Exact Mass577.27
IUPAC Name2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1ccccc1
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/i24D,25D,26D,27D
InChIKeyFAYCCJGWYGVMJT-ZTHNUDSJSA-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 ≤ 500577.76
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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-(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-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171451372
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-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171450984
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451569
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171452632
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452869
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline (CID 171452131) is 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline is [2H]c1c([2H])c(N(c2cccc(-c3ccc4ccccc4c3)c2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline?
The InChIKey is FAYCCJGWYGVMJT-ZTHNUDSJSA-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/i24D,25D,26D,27D.
What are the key properties of 2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline?
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-phenylaniline has a molecular weight of 577.76 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-phenylaniline is sourced from PubChem (CID 171452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).