4-[bis(1-benzothiophen-3-yl)amino]benzonitrile

C23H14N2S2 — CID 90332190

IUPAC4-[bis(1-benzothiophen-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(c2csc3ccccc23)c2csc3ccccc23)cc1
InChIInChI=1S/C23H14N2S2/c24-13-16-9-11-17(12-10-16)25(20-14-26-22-7-3-1-5-18(20)22)21-15-27-23-8-4-2-6-19(21)23/h1-12,14-15H
InChIKeyMPMNBLRDZPCJDF-UHFFFAOYSA-N
MW382.51 g/mol
LogP7.46
Rot. Bonds3

About 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile

4-[bis(1-benzothiophen-3-yl)amino]benzonitrile (PubChem CID 90332190) has the molecular formula C23H14N2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[bis(1-benzothiophen-3-yl)amino]benzonitrile
PubChem CID90332190
Molecular FormulaC23H14N2S2
Molecular Weight382.51 g/mol
Exact Mass382.06
IUPAC Name4-[bis(1-benzothiophen-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(c2csc3ccccc23)c2csc3ccccc23)cc1
InChIInChI=1S/C23H14N2S2/c24-13-16-9-11-17(12-10-16)25(20-14-26-22-7-3-1-5-18(20)22)21-15-27-23-8-4-2-6-19(21)23/h1-12,14-15H
InChIKeyMPMNBLRDZPCJDF-UHFFFAOYSA-N
XLogP7.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-3-yl(methyl)cyanamide
CID 117043270
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CID 88561165
4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
CID 90263471
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
N,N,4-tris[4-(1-benzothiophen-3-yl)phenyl]aniline
CID 164744658
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
3-(1-benzothiophen-3-yl)benzonitrile
CID 3358914
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59720651
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
4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
CID 90266675

Frequently Asked Questions

What is the IUPAC name of 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile?
The IUPAC name of 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile (CID 90332190) is 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile?
The canonical SMILES for 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile is N#Cc1ccc(N(c2csc3ccccc23)c2csc3ccccc23)cc1.
What is the InChIKey of 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile?
The InChIKey is MPMNBLRDZPCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2S2/c24-13-16-9-11-17(12-10-16)25(20-14-26-22-7-3-1-5-18(20)22)21-15-27-23-8-4-2-6-19(21)23/h1-12,14-15H.
What are the key properties of 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile?
4-[bis(1-benzothiophen-3-yl)amino]benzonitrile has a molecular weight of 382.51 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1-benzothiophen-3-yl)amino]benzonitrile is sourced from PubChem (CID 90332190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).