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

C50H33NO — CID 167331137

IUPAC2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C50H33NO/c1-2-9-34(10-3-1)36-19-26-42(27-20-36)51(43-28-21-37(22-29-43)41-18-17-35-11-4-5-13-40(35)33-41)44-30-23-39(24-31-44)45-15-8-16-48-49(45)47-32-25-38-12-6-7-14-46(38)50(47)52-48/h1-33H/i19D,20D,26D,27D
InChIKeyOKIDKHUBDSASEA-HSIITGJVSA-N
MW667.84 g/mol
LogP14.36
Rot. Bonds6

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

2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline (PubChem CID 167331137) has the molecular formula C50H33NO and a molecular weight of 667.84 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline
PubChem CID167331137
Molecular FormulaC50H33NO
Molecular Weight667.84 g/mol
Exact Mass667.28
IUPAC Name2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C50H33NO/c1-2-9-34(10-3-1)36-19-26-42(27-20-36)51(43-28-21-37(22-29-43)41-18-17-35-11-4-5-13-40(35)33-41)44-30-23-39(24-31-44)45-15-8-16-48-49(45)47-32-25-38-12-6-7-14-46(38)50(47)52-48/h1-33H/i19D,20D,26D,27D
InChIKeyOKIDKHUBDSASEA-HSIITGJVSA-N
XLogP14.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167331254
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
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-(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 167331023
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-ylaniline
CID 167331053
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-phenyl-7-(7-phenylnaphthalen-2-yl)naphthalen-2-amine
CID 174258690
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-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 167331075
N-(4-dibenzofuran-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739665
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167329673
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline (CID 167331137) is 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline?
The InChIKey is OKIDKHUBDSASEA-HSIITGJVSA-N. The full InChI is InChI=1S/C50H33NO/c1-2-9-34(10-3-1)36-19-26-42(27-20-36)51(43-28-21-37(22-29-43)41-18-17-35-11-4-5-13-40(35)33-41)44-30-23-39(24-31-44)45-15-8-16-48-49(45)47-32-25-38-12-6-7-14-46(38)50(47)52-48/h1-33H/i19D,20D,26D,27D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline?
2,3,5,6-tetradeuterio-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline has a molecular weight of 667.84 g/mol, XLogP of 14.36, 6 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-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 167331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).