4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile

C29H18N2S — CID 90263471

IUPAC4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C29H18N2S/c30-19-20-14-16-22(17-15-20)31(21-8-2-1-3-9-21)27-18-26-24-11-6-7-13-28(24)32-29(26)25-12-5-4-10-23(25)27/h1-18H
InChIKeyHPMULGCHUQRSHV-UHFFFAOYSA-N
MW426.54 g/mol
LogP8.55
Rot. Bonds3

About 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile

4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile (PubChem CID 90263471) has the molecular formula C29H18N2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
PubChem CID90263471
Molecular FormulaC29H18N2S
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Name4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C29H18N2S/c30-19-20-14-16-22(17-15-20)31(21-8-2-1-3-9-21)27-18-26-24-11-6-7-13-28(24)32-29(26)25-12-5-4-10-23(25)27/h1-18H
InChIKeyHPMULGCHUQRSHV-UHFFFAOYSA-N
XLogP8.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
4-(N-[12-(N-(4-cyanophenyl)anilino)-15,15-dimethyl-10,26-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile
CID 146523151
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
9-N-dibenzothiophen-2-yl-7-N-dibenzothiophen-3-yl-5-N,5-N,7-N,9-N-tetraphenylnaphtho[1,2-b][1]benzothiole-5,7,9-triamine
CID 155172859
N-naphtho[1,2-b][1]benzothiol-5-yl-N-phenyl-8-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine
CID 155172905
N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]naphtho[1,2-b][1]benzothiol-5-amine
CID 135195862
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989
4-[bis(1-benzothiophen-3-yl)amino]benzonitrile
CID 90332190
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N,9-tetraphenyldibenzothiophene-2,7-diamine;5-N-dibenzothiophen-3-yl-5-N,10-N,10-N-triphenylnaphtho[2,1-b][1]benzothiole-5,10-diamine;9-N-dibenzothiophen-3-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzothiole-5,9-diamine
CID 158283739
4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
CID 123546183
CID 170675897
CID 170675897

Frequently Asked Questions

What is the IUPAC name of 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile?
The IUPAC name of 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile (CID 90263471) is 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile.
What is the SMILES notation for 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile?
The canonical SMILES for 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2cc3c4ccccc4sc3c3ccccc23)cc1.
What is the InChIKey of 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile?
The InChIKey is HPMULGCHUQRSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2S/c30-19-20-14-16-22(17-15-20)31(21-8-2-1-3-9-21)27-18-26-24-11-6-7-13-28(24)32-29(26)25-12-5-4-10-23(25)27/h1-18H.
What are the key properties of 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile?
4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile has a molecular weight of 426.54 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile is sourced from PubChem (CID 90263471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).