N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline

C52H36N2S2 — CID 59720641

IUPACN-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5csc6ccccc56)cc4)cc3)cc2)c2ccc(-c3csc4ccccc34)cc2)cc1
InChIInChI=1S/C52H36N2S2/c1-3-11-41(12-4-1)53(45-31-23-39(24-32-45)49-35-55-51-17-9-7-15-47(49)51)43-27-19-37(20-28-43)38-21-29-44(30-22-38)54(42-13-5-2-6-14-42)46-33-25-40(26-34-46)50-36-56-52-18-10-8-16-48(50)52/h1-36H
InChIKeyCHJJFEZZNVVUQY-UHFFFAOYSA-N
MW753.01 g/mol
LogP16.06
Rot. Bonds9

About N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline

N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline (PubChem CID 59720641) has the molecular formula C52H36N2S2 and a molecular weight of 753.01 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline
PubChem CID59720641
Molecular FormulaC52H36N2S2
Molecular Weight753.01 g/mol
Exact Mass752.23
IUPAC NameN-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5csc6ccccc56)cc4)cc3)cc2)c2ccc(-c3csc4ccccc34)cc2)cc1
InChIInChI=1S/C52H36N2S2/c1-3-11-41(12-4-1)53(45-31-23-39(24-32-45)49-35-55-51-17-9-7-15-47(49)51)43-27-19-37(20-28-43)38-21-29-44(30-22-38)54(42-13-5-2-6-14-42)46-33-25-40(26-34-46)50-36-56-52-18-10-8-16-48(50)52/h1-36H
InChIKeyCHJJFEZZNVVUQY-UHFFFAOYSA-N
XLogP16.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59720656
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59720651
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
CID 164744658
N-[4-(1-benzothiophen-3-yl)phenyl]-N,4-bis(4-naphthalen-2-ylphenyl)aniline;4-[4-(1-benzothiophen-3-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-4-phenylaniline;N,N-bis[4-(1-benzothiophen-3-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 164969729
4-[4-[4-(1-benzothiophen-3-yl)anilino]phenyl]-N-[4-(1-benzothiophen-3-yl)phenyl]aniline;4-bromo-N,N-diphenylaniline;4-(4-bromophenyl)-N,N-diphenylaniline;N-[4-(4-bromophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161306184
N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-4-[4-(N-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]-N-phenylaniline;4-N-[4-(1-benzothiophen-2-yl)phenyl]-1-N-[4-[4-(N-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenylaniline
CID 158887917
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
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
8-[7-(1-benzothiophen-3-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenyldibenzothiophen-2-amine
CID 90076251
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline?
The IUPAC name of N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline (CID 59720641) is N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline.
What is the SMILES notation for N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline?
The canonical SMILES for N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5csc6ccccc56)cc4)cc3)cc2)c2ccc(-c3csc4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline?
The InChIKey is CHJJFEZZNVVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2S2/c1-3-11-41(12-4-1)53(45-31-23-39(24-32-45)49-35-55-51-17-9-7-15-47(49)51)43-27-19-37(20-28-43)38-21-29-44(30-22-38)54(42-13-5-2-6-14-42)46-33-25-40(26-34-46)50-36-56-52-18-10-8-16-48(50)52/h1-36H.
What are the key properties of N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline?
N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline has a molecular weight of 753.01 g/mol, XLogP of 16.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline is sourced from PubChem (CID 59720641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).