N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

C54H36N2S2 — CID 153434003

IUPACN-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc4c3sc3ccccc34)c3cccc4sc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc5c34)cc2)cc1
InChIInChI=1S/C54H36N2S2/c1-4-15-37(16-5-1)38-29-33-43(34-30-38)56(49-26-13-23-46-45-21-10-11-27-50(45)57-54(46)49)48-25-14-28-51-52(48)47-24-12-22-44(53(47)58-51)39-31-35-42(36-32-39)55(40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-36H
InChIKeyYXGDSHODMLRVMN-UHFFFAOYSA-N
MW777.03 g/mol
LogP16.70
Rot. Bonds8

About N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 153434003) has the molecular formula C54H36N2S2 and a molecular weight of 777.03 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID153434003
Molecular FormulaC54H36N2S2
Molecular Weight777.03 g/mol
Exact Mass776.23
IUPAC NameN-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc4c3sc3ccccc34)c3cccc4sc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc5c34)cc2)cc1
InChIInChI=1S/C54H36N2S2/c1-4-15-37(16-5-1)38-29-33-43(34-30-38)56(49-26-13-23-46-45-21-10-11-27-50(45)57-54(46)49)48-25-14-28-51-52(48)47-24-12-22-44(53(47)58-51)39-31-35-42(36-32-39)55(40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-36H
InChIKeyYXGDSHODMLRVMN-UHFFFAOYSA-N
XLogP16.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 153434003) is N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3cccc4c3sc3ccccc34)c3cccc4sc5c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cccc5c34)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is YXGDSHODMLRVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S2/c1-4-15-37(16-5-1)38-29-33-43(34-30-38)56(49-26-13-23-46-45-21-10-11-27-50(45)57-54(46)49)48-25-14-28-51-52(48)47-24-12-22-44(53(47)58-51)39-31-35-42(36-32-39)55(40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-36H.
What are the key properties of N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 777.03 g/mol, XLogP of 16.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-6-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 153434003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).