4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile

C40H22N4S — CID 118397889

IUPAC4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(-c5ccncc5C#N)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C40H22N4S/c41-21-30-23-43-17-15-32(30)26-7-5-25(6-8-26)29-13-14-36-38(19-29)45-39-20-37(34-3-1-2-4-35(34)40(36)39)28-11-9-27(10-12-28)33-16-18-44-24-31(33)22-42/h1-20,23-24H
InChIKeyOIIDOOOKCSIZIC-UHFFFAOYSA-N
MW590.71 g/mol
LogP10.41
Rot. Bonds4

About 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile

4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 118397889) has the molecular formula C40H22N4S and a molecular weight of 590.71 g/mol. Its IUPAC name is 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
PubChem CID118397889
Molecular FormulaC40H22N4S
Molecular Weight590.71 g/mol
Exact Mass590.16
IUPAC Name4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(-c5ccncc5C#N)cc4)c4ccccc4c23)cc1
InChIInChI=1S/C40H22N4S/c41-21-30-23-43-17-15-32(30)26-7-5-25(6-8-26)29-13-14-36-38(19-29)45-39-20-37(34-3-1-2-4-35(34)40(36)39)28-11-9-27(10-12-28)33-16-18-44-24-31(33)22-42/h1-20,23-24H
InChIKeyOIIDOOOKCSIZIC-UHFFFAOYSA-N
XLogP10.41
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
CID 144924620
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
4-([1]benzothiolo[2,3-c]pyridin-7-yl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 168737814
2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
13,19-diphenyl-16-thia-1,5-diazahexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-2(7),3,5,8,10,12(24),13,15(23),17(22),18,20-undecaene
CID 135280162
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
5-[3-[6-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenylpyrimidin-4-yl]-5-pyrido[4,3-b]indol-5-ylphenyl]pyrido[4,3-b]indole
CID 145297618
2-phenyl-4-(4-phenylphenyl)-6-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)-1,3,5-triazine
CID 166846572
N-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile (CID 118397889) is 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile is N#Cc1cnccc1-c1ccc(-c2ccc3c(c2)sc2cc(-c4ccc(-c5ccncc5C#N)cc4)c4ccccc4c23)cc1.
What is the InChIKey of 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is OIIDOOOKCSIZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4S/c41-21-30-23-43-17-15-32(30)26-7-5-25(6-8-26)29-13-14-36-38(19-29)45-39-20-37(34-3-1-2-4-35(34)40(36)39)28-11-9-27(10-12-28)33-16-18-44-24-31(33)22-42/h1-20,23-24H.
What are the key properties of 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile?
4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 590.71 g/mol, XLogP of 10.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).