N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline

C55H34N2S3 — CID 171456288

IUPACN-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc(-c4c5sc(-c6ccccc6)nc5cc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C55H34N2S3/c1-3-12-35(13-4-1)36-22-28-40(29-23-36)57(41-30-24-37(25-31-41)43-18-11-19-45-44-16-7-9-20-48(44)59-53(43)45)42-32-26-38(27-33-42)51-52-46-17-8-10-21-49(46)58-50(52)34-47-54(51)60-55(56-47)39-14-5-2-6-15-39/h1-34H
InChIKeyPCIPPDNJIFIBKH-UHFFFAOYSA-N
MW819.09 g/mol
LogP17.17
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline

N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline (PubChem CID 171456288) has the molecular formula C55H34N2S3 and a molecular weight of 819.09 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
PubChem CID171456288
Molecular FormulaC55H34N2S3
Molecular Weight819.09 g/mol
Exact Mass818.19
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc(-c4c5sc(-c6ccccc6)nc5cc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C55H34N2S3/c1-3-12-35(13-4-1)36-22-28-40(29-23-36)57(41-30-24-37(25-31-41)43-18-11-19-45-44-16-7-9-20-48(44)59-53(43)45)42-32-26-38(27-33-42)51-52-46-17-8-10-21-49(46)58-50(52)34-47-54(51)60-55(56-47)39-14-5-2-6-15-39/h1-34H
InChIKeyPCIPPDNJIFIBKH-UHFFFAOYSA-N
XLogP17.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.09
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455647
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
CID 171456298
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
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
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
CID 171455842
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline (CID 171456288) is N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc(-c4c5sc(-c6ccccc6)nc5cc5sc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline?
The InChIKey is PCIPPDNJIFIBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2S3/c1-3-12-35(13-4-1)36-22-28-40(29-23-36)57(41-30-24-37(25-31-41)43-18-11-19-45-44-16-7-9-20-48(44)59-53(43)45)42-32-26-38(27-33-42)51-52-46-17-8-10-21-49(46)58-50(52)34-47-54(51)60-55(56-47)39-14-5-2-6-15-39/h1-34H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline?
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline has a molecular weight of 819.09 g/mol, XLogP of 17.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline is sourced from PubChem (CID 171456288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).