2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline

C56H39N — CID 172526959

IUPAC2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c(-c2ccccc2)c([2H])c1-c1ccccc1
InChIInChI=1S/C56H39N/c1-4-16-40(17-5-1)46-33-37-55(54(39-46)42-18-6-2-7-19-42)57(49-26-14-25-47(38-49)51-29-15-24-41-20-10-12-27-50(41)51)48-34-30-44(31-35-48)53-36-32-43-21-11-13-28-52(43)56(53)45-22-8-3-9-23-45/h1-39H/i33D,37D,39D
InChIKeyNMJNVMWCHPKKMQ-HMANGOOHSA-N
MW728.95 g/mol
LogP15.80
Rot. Bonds8

About 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline

2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (PubChem CID 172526959) has the molecular formula C56H39N and a molecular weight of 728.95 g/mol. Its IUPAC name is 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
PubChem CID172526959
Molecular FormulaC56H39N
Molecular Weight728.95 g/mol
Exact Mass728.33
IUPAC Name2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c(-c2ccccc2)c([2H])c1-c1ccccc1
InChIInChI=1S/C56H39N/c1-4-16-40(17-5-1)46-33-37-55(54(39-46)42-18-6-2-7-19-42)57(49-26-14-25-47(38-49)51-29-15-24-41-20-10-12-27-50(41)51)48-34-30-44(31-35-48)53-36-32-43-21-11-13-28-52(43)56(53)45-22-8-3-9-23-45/h1-39H/i33D,37D,39D
InChIKeyNMJNVMWCHPKKMQ-HMANGOOHSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.95
LogP ≤ 515.80
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-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527714
2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
CID 172527823
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526926
N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 172527140
2,3,5,6-tetradeuterio-4-phenanthren-9-yl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-(2,3,5-trideuterio-4,6-diphenylphenyl)aniline
CID 172527916
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172526894
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
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527834
2,3,5,6-tetradeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-4-(3-phenylphenyl)aniline
CID 172527032
2,3,5,6-tetradeuterio-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 172527502
2,3,5,6-tetradeuterio-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527562
2,3,5,6-tetradeuterio-N-(3-naphthalen-1-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171452136

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The IUPAC name of 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (CID 172526959) is 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.
What is the SMILES notation for 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The canonical SMILES for 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3-c3ccccc3)cc2)c2cccc(-c3cccc4ccccc34)c2)c(-c2ccccc2)c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The InChIKey is NMJNVMWCHPKKMQ-HMANGOOHSA-N. The full InChI is InChI=1S/C56H39N/c1-4-16-40(17-5-1)46-33-37-55(54(39-46)42-18-6-2-7-19-42)57(49-26-14-25-47(38-49)51-29-15-24-41-20-10-12-27-50(41)51)48-34-30-44(31-35-48)53-36-32-43-21-11-13-28-52(43)56(53)45-22-8-3-9-23-45/h1-39H/i33D,37D,39D.
What are the key properties of 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline has a molecular weight of 728.95 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trideuterio-N-(3-naphthalen-1-ylphenyl)-4,6-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is sourced from PubChem (CID 172526959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).