2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline

C56H37NO — CID 167330067

IUPAC2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H37NO/c1-2-11-38(12-3-1)44-16-8-17-45(35-44)40-25-30-48(31-26-40)57(50-19-9-18-46(37-50)47-24-23-39-13-4-5-15-43(39)36-47)49-32-27-42(28-33-49)51-21-10-22-54-55(51)53-34-29-41-14-6-7-20-52(41)56(53)58-54/h1-37H/i25D,26D,30D,31D
InChIKeyQOCGMWWCGLAYBA-DSIMOOQSSA-N
MW743.94 g/mol
LogP16.03
Rot. Bonds7

About 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline

2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline (PubChem CID 167330067) has the molecular formula C56H37NO and a molecular weight of 743.94 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline
PubChem CID167330067
Molecular FormulaC56H37NO
Molecular Weight743.94 g/mol
Exact Mass743.31
IUPAC Name2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C56H37NO/c1-2-11-38(12-3-1)44-16-8-17-45(35-44)40-25-30-48(31-26-40)57(50-19-9-18-46(37-50)47-24-23-39-13-4-5-15-43(39)36-47)49-32-27-42(28-33-49)51-21-10-22-54-55(51)53-34-29-41-14-6-7-20-52(41)56(53)58-54/h1-37H/i25D,26D,30D,31D
InChIKeyQOCGMWWCGLAYBA-DSIMOOQSSA-N
XLogP16.03
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline
CID 167331137
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 167330792
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphthalen-2-yl-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)aniline
CID 166939002
4-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167331254
4-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-phenylaniline
CID 166939396
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-phenyl-7-(7-phenylnaphthalen-2-yl)naphthalen-2-amine
CID 174258690
2,3,5,6-tetradeuterio-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-[2-(4-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 167331335
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 170272481
3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166939687
N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167329791
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737811
N-(3-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3,4-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739244

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline (CID 167330067) is 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c2cccc(-c3ccc4ccccc4c3)c2)c([2H])c([2H])c1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline?
The InChIKey is QOCGMWWCGLAYBA-DSIMOOQSSA-N. The full InChI is InChI=1S/C56H37NO/c1-2-11-38(12-3-1)44-16-8-17-45(35-44)40-25-30-48(31-26-40)57(50-19-9-18-46(37-50)47-24-23-39-13-4-5-15-43(39)36-47)49-32-27-42(28-33-49)51-21-10-22-54-55(51)53-34-29-41-14-6-7-20-52(41)56(53)58-54/h1-37H/i25D,26D,30D,31D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline has a molecular weight of 743.94 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-(3-phenylphenyl)aniline is sourced from PubChem (CID 167330067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).