3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline

C52H33NOS — CID 170535224

IUPAC3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline
SMILES[2H]c1c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)c([2H])c2c(sc3ccccc32)c1[2H]
InChIInChI=1S/C52H33NOS/c1-2-14-42-35(10-1)11-8-17-43(42)36-24-29-40(30-25-36)53(39-27-22-34(23-28-39)37-26-31-51-47(33-37)45-15-4-6-21-50(45)55-51)41-13-7-12-38(32-41)44-18-9-20-49-52(44)46-16-3-5-19-48(46)54-49/h1-33H/i26D,31D,33D
InChIKeyIOMVKAVWQDMBBZ-NHBHEOJISA-N
MW722.93 g/mol
LogP15.58
Rot. Bonds6

About 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline

3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline (PubChem CID 170535224) has the molecular formula C52H33NOS and a molecular weight of 722.93 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline
PubChem CID170535224
Molecular FormulaC52H33NOS
Molecular Weight722.93 g/mol
Exact Mass722.25
IUPAC Name3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline
SMILES[2H]c1c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)c([2H])c2c(sc3ccccc32)c1[2H]
InChIInChI=1S/C52H33NOS/c1-2-14-42-35(10-1)11-8-17-43(42)36-24-29-40(30-25-36)53(39-27-22-34(23-28-39)37-26-31-51-47(33-37)45-15-4-6-21-50(45)55-51)41-13-7-12-38(32-41)44-18-9-20-49-52(44)46-16-3-5-19-48(46)54-49/h1-33H/i26D,31D,33D
InChIKeyIOMVKAVWQDMBBZ-NHBHEOJISA-N
XLogP15.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170535406
3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 170535174
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 170535175
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-3-naphthalen-1-ylaniline
CID 167324053
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 148814620
N-(3-dibenzofuran-1-ylphenyl)-3-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767519
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-1-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)aniline
CID 167329347
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 155186592
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 170535097
N-(3-dibenzofuran-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 170535027
N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-2-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine;N-(4-naphthalen-1-ylphenyl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 160932479
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031524

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline?
The IUPAC name of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline (CID 170535224) is 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline.
What is the SMILES notation for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline?
The canonical SMILES for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline is [2H]c1c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4cccc5oc6ccccc6c45)c3)cc2)c([2H])c2c(sc3ccccc32)c1[2H].
What is the InChIKey of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline?
The InChIKey is IOMVKAVWQDMBBZ-NHBHEOJISA-N. The full InChI is InChI=1S/C52H33NOS/c1-2-14-42-35(10-1)11-8-17-43(42)36-24-29-40(30-25-36)53(39-27-22-34(23-28-39)37-26-31-51-47(33-37)45-15-4-6-21-50(45)55-51)41-13-7-12-38(32-41)44-18-9-20-49-52(44)46-16-3-5-19-48(46)54-49/h1-33H/i26D,31D,33D.
What are the key properties of 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline?
3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline has a molecular weight of 722.93 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(1,3,4-trideuteriodibenzothiophen-2-yl)phenyl]aniline is sourced from PubChem (CID 170535224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).