N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline

C48H31NS3 — CID 164744658

IUPACN,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
SMILESc1ccc2c(-c3ccc(-c4ccc(N(c5ccc(-c6csc7ccccc67)cc5)c5ccc(-c6csc7ccccc67)cc5)cc4)cc3)csc2c1
InChIInChI=1S/C48H31NS3/c1-4-10-46-40(7-1)43(29-50-46)34-15-13-32(14-16-34)33-17-23-37(24-18-33)49(38-25-19-35(20-26-38)44-30-51-47-11-5-2-8-41(44)47)39-27-21-36(22-28-39)45-31-52-48-12-6-3-9-42(45)48/h1-31H
InChIKeyVMVMJKKAVMWGMV-UHFFFAOYSA-N
MW717.98 g/mol
LogP15.47
Rot. Bonds7

About N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline

N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline (PubChem CID 164744658) has the molecular formula C48H31NS3 and a molecular weight of 717.98 g/mol. Its IUPAC name is N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline.

Molecular Properties

Compound NameN,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
PubChem CID164744658
Molecular FormulaC48H31NS3
Molecular Weight717.98 g/mol
Exact Mass717.16
IUPAC NameN,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
SMILESc1ccc2c(-c3ccc(-c4ccc(N(c5ccc(-c6csc7ccccc67)cc5)c5ccc(-c6csc7ccccc67)cc5)cc4)cc3)csc2c1
InChIInChI=1S/C48H31NS3/c1-4-10-46-40(7-1)43(29-50-46)34-15-13-32(14-16-34)33-17-23-37(24-18-33)49(38-25-19-35(20-26-38)44-30-51-47-11-5-2-8-41(44)47)39-27-21-36(22-28-39)45-31-52-48-12-6-3-9-42(45)48/h1-31H
InChIKeyVMVMJKKAVMWGMV-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 515.47
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
N-[4-(1-benzothiophen-3-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-3-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59720641
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59720651
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-(1-benzothiophen-3-yl)benzaldehyde
CID 3358917
N-[4-(1-benzothiophen-3-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146239
8-[7-(1-benzothiophen-3-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenyldibenzothiophen-2-amine
CID 90076251
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
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

Frequently Asked Questions

What is the IUPAC name of N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline?
The IUPAC name of N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline (CID 164744658) is N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline.
What is the SMILES notation for N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline?
The canonical SMILES for N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline is c1ccc2c(-c3ccc(-c4ccc(N(c5ccc(-c6csc7ccccc67)cc5)c5ccc(-c6csc7ccccc67)cc5)cc4)cc3)csc2c1.
What is the InChIKey of N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline?
The InChIKey is VMVMJKKAVMWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS3/c1-4-10-46-40(7-1)43(29-50-46)34-15-13-32(14-16-34)33-17-23-37(24-18-33)49(38-25-19-35(20-26-38)44-30-51-47-11-5-2-8-41(44)47)39-27-21-36(22-28-39)45-31-52-48-12-6-3-9-42(45)48/h1-31H.
What are the key properties of N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline?
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline has a molecular weight of 717.98 g/mol, XLogP of 15.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline is sourced from PubChem (CID 164744658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).