N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline

C54H33NOS2 — CID 118428359

IUPACN-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C54H33NOS2/c1-4-22-49-43(15-1)48-33-35(27-30-50(48)56-49)34-25-28-38(29-26-34)55(39-13-7-11-36(31-39)41-18-9-20-46-44-16-2-5-23-51(44)57-53(41)46)40-14-8-12-37(32-40)42-19-10-21-47-45-17-3-6-24-52(45)58-54(42)47/h1-33H
InChIKeyNVSRLFZLPXFZMH-UHFFFAOYSA-N
MW776.00 g/mol
LogP16.79
Rot. Bonds6

About N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline

N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline (PubChem CID 118428359) has the molecular formula C54H33NOS2 and a molecular weight of 776.00 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
PubChem CID118428359
Molecular FormulaC54H33NOS2
Molecular Weight776.00 g/mol
Exact Mass775.20
IUPAC NameN-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C54H33NOS2/c1-4-22-49-43(15-1)48-33-35(27-30-50(48)56-49)34-25-28-38(29-26-34)55(39-13-7-11-36(31-39)41-18-9-20-46-44-16-2-5-23-51(44)57-53(41)46)40-14-8-12-37(32-40)42-19-10-21-47-45-17-3-6-24-52(45)58-54(42)47/h1-33H
InChIKeyNVSRLFZLPXFZMH-UHFFFAOYSA-N
XLogP16.79
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428274
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 170535193
3-dibenzofuran-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 170535112
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)dibenzofuran-2-amine
CID 168766755
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-3-(4-tritylphenyl)aniline
CID 148653101
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 168766762
4-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406191
N,N-bis(4-dibenzofuran-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)aniline
CID 164835607
2-dibenzothiophen-4-yldibenzofuran
CID 137466632

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline (CID 118428359) is N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.
What is the InChIKey of N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline?
The InChIKey is NVSRLFZLPXFZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS2/c1-4-22-49-43(15-1)48-33-35(27-30-50(48)56-49)34-25-28-38(29-26-34)55(39-13-7-11-36(31-39)41-18-9-20-46-44-16-2-5-23-51(44)57-53(41)46)40-14-8-12-37(32-40)42-19-10-21-47-45-17-3-6-24-52(45)58-54(42)47/h1-33H.
What are the key properties of N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline?
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline has a molecular weight of 776.00 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline is sourced from PubChem (CID 118428359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).