4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline

C62H44N2S2 — CID 164930029

IUPAC4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline
SMILESc1ccc(Sc2ccc(/C(=C(\c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C62H44N2S2/c1-6-18-49(19-7-1)63(50-20-8-2-9-21-50)53-37-30-45(31-38-53)61(47-34-41-56(42-35-47)65-55-26-14-5-15-27-55)62(48-36-43-60-58(44-48)57-28-16-17-29-59(57)66-60)46-32-39-54(40-33-46)64(51-22-10-3-11-23-51)52-24-12-4-13-25-52/h1-44H/b62-61+
InChIKeyKUINZZIRTASLLA-AIDPXTNXSA-N
MW881.18 g/mol
LogP18.15
Rot. Bonds12

About 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline

4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline (PubChem CID 164930029) has the molecular formula C62H44N2S2 and a molecular weight of 881.18 g/mol. Its IUPAC name is 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline
PubChem CID164930029
Molecular FormulaC62H44N2S2
Molecular Weight881.18 g/mol
Exact Mass880.29
IUPAC Name4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline
SMILESc1ccc(Sc2ccc(/C(=C(\c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C62H44N2S2/c1-6-18-49(19-7-1)63(50-20-8-2-9-21-50)53-37-30-45(31-38-53)61(47-34-41-56(42-35-47)65-55-26-14-5-15-27-55)62(48-36-43-60-58(44-48)57-28-16-17-29-59(57)66-60)46-32-39-54(40-33-46)64(51-22-10-3-11-23-51)52-24-12-4-13-25-52/h1-44H/b62-61+
InChIKeyKUINZZIRTASLLA-AIDPXTNXSA-N
XLogP18.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.18
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
CID 161333669
4-N,4-N-di(dibenzothiophen-2-yl)-1-N-phenyl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)benzene-1,4-diamine
CID 163470739
(1-methyldibenzothiophen-2-yl)-[4-(N-phenylanilino)phenyl]methanone
CID 123993142
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline (CID 164930029) is 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline is c1ccc(Sc2ccc(/C(=C(\c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4sc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline?
The InChIKey is KUINZZIRTASLLA-AIDPXTNXSA-N. The full InChI is InChI=1S/C62H44N2S2/c1-6-18-49(19-7-1)63(50-20-8-2-9-21-50)53-37-30-45(31-38-53)61(47-34-41-56(42-35-47)65-55-26-14-5-15-27-55)62(48-36-43-60-58(44-48)57-28-16-17-29-59(57)66-60)46-32-39-54(40-33-46)64(51-22-10-3-11-23-51)52-24-12-4-13-25-52/h1-44H/b62-61+.
What are the key properties of 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline?
4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline has a molecular weight of 881.18 g/mol, XLogP of 18.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-dibenzothiophen-2-yl-2-[4-(N-phenylanilino)phenyl]-1-(4-phenylsulfanylphenyl)ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 164930029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).