N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine

C46H29NOS — CID 168767291

IUPACN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2cccc3c2oc2ccccc23)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C46H29NOS/c1-2-15-35-30(11-1)12-8-18-36(35)31-25-27-33(28-26-31)47(41-21-9-20-39-38-16-3-5-22-42(38)48-46(39)41)34-14-7-13-32(29-34)37-19-10-24-44-45(37)40-17-4-6-23-43(40)49-44/h1-29H/i25D,26D,27D,28D
InChIKeyAKFKZVPPXCJHAA-VJERBKOKSA-N
MW647.84 g/mol
LogP13.91
Rot. Bonds5

About N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine

N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine (PubChem CID 168767291) has the molecular formula C46H29NOS and a molecular weight of 647.84 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine
PubChem CID168767291
Molecular FormulaC46H29NOS
Molecular Weight647.84 g/mol
Exact Mass647.22
IUPAC NameN-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2cccc3c2oc2ccccc23)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C46H29NOS/c1-2-15-35-30(11-1)12-8-18-36(35)31-25-27-33(28-26-31)47(41-21-9-20-39-38-16-3-5-22-42(38)48-46(39)41)34-14-7-13-32(29-34)37-19-10-24-44-45(37)40-17-4-6-23-43(40)49-44/h1-29H/i25D,26D,27D,28D
InChIKeyAKFKZVPPXCJHAA-VJERBKOKSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738490
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-1-amine
CID 170676842
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)-2-naphthalen-1-ylaniline
CID 168767167
N-(3-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-4-amine
CID 164987719
2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-1-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767708
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-4-amine
CID 167324430
N-dibenzothiophen-3-yl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-4-amine
CID 140943740
N-(3-dibenzothiophen-1-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168766712
N-(2-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 167325748
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 148814620
N-dibenzothiophen-1-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzofuran-4-amine
CID 167234079
N-(3-dibenzothiophen-1-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171738819

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine (CID 168767291) is N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine is [2H]c1c([2H])c(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2cccc3c2oc2ccccc23)c([2H])c([2H])c1-c1cccc2ccccc12.
What is the InChIKey of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine?
The InChIKey is AKFKZVPPXCJHAA-VJERBKOKSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-15-35-30(11-1)12-8-18-36(35)31-25-27-33(28-26-31)47(41-21-9-20-39-38-16-3-5-22-42(38)48-46(39)41)34-14-7-13-32(29-34)37-19-10-24-44-45(37)40-17-4-6-23-43(40)49-44/h1-29H/i25D,26D,27D,28D.
What are the key properties of N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine?
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine has a molecular weight of 647.84 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 168767291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).