4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile

C29H18N2S — CID 90266675

IUPAC4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C29H18N2S/c30-19-20-10-13-23(14-11-20)31(22-7-2-1-3-8-22)24-15-16-26-28(18-24)32-27-17-12-21-6-4-5-9-25(21)29(26)27/h1-18H
InChIKeyLKLUINGFWQXGCQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP8.55
Rot. Bonds3

About 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile

4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile (PubChem CID 90266675) has the molecular formula C29H18N2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
PubChem CID90266675
Molecular FormulaC29H18N2S
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Name4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1
InChIInChI=1S/C29H18N2S/c30-19-20-10-13-23(14-11-20)31(22-7-2-1-3-8-22)24-15-16-26-28(18-24)32-27-17-12-21-6-4-5-9-25(21)29(26)27/h1-18H
InChIKeyLKLUINGFWQXGCQ-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

7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
N-(4-fluorophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 90263557
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
4-[2-(N-[4-[4-(naphtho[2,1-b][1]benzothiol-9-ylamino)-N-phenanthren-2-ylanilino]phenyl]anilino)carbazol-9-yl]benzonitrile
CID 166644754
6-N,6-N,20-N,20-N-tetraphenyl-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 163713903
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N,N-dinaphthalen-1-ylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170272731
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928

Frequently Asked Questions

What is the IUPAC name of 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile?
The IUPAC name of 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile (CID 90266675) is 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile.
What is the SMILES notation for 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile?
The canonical SMILES for 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc4ccccc4c23)cc1.
What is the InChIKey of 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile?
The InChIKey is LKLUINGFWQXGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2S/c30-19-20-10-13-23(14-11-20)31(22-7-2-1-3-8-22)24-15-16-26-28(18-24)32-27-17-12-21-6-4-5-9-25(21)29(26)27/h1-18H.
What are the key properties of 4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile?
4-(N-naphtho[2,1-b][1]benzothiol-9-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[2,1-b][1]benzothiol-9-ylanilino)benzonitrile is sourced from PubChem (CID 90266675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).