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

C40H24N4S — CID 144924620

IUPAC5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
SMILESN#CC1=CC(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cncc(C#N)c6)cc5)c5ccccc5c34)cc2)=CNC1
InChIInChI=1S/C40H24N4S/c41-19-25-15-32(23-43-21-25)28-7-5-27(6-8-28)31-13-14-36-38(17-31)45-39-18-37(34-3-1-2-4-35(34)40(36)39)30-11-9-29(10-12-30)33-16-26(20-42)22-44-24-33/h1-18,22-24,43H,21H2
InChIKeyDVCIRONLBDFMGU-UHFFFAOYSA-N
MW592.73 g/mol
LogP9.87
Rot. Bonds4

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

5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 144924620) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
PubChem CID144924620
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile
SMILESN#CC1=CC(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cncc(C#N)c6)cc5)c5ccccc5c34)cc2)=CNC1
InChIInChI=1S/C40H24N4S/c41-19-25-15-32(23-43-21-25)28-7-5-27(6-8-28)31-13-14-36-38(17-31)45-39-18-37(34-3-1-2-4-35(34)40(36)39)30-11-9-29(10-12-30)33-16-26(20-42)22-44-24-33/h1-18,22-24,43H,21H2
InChIKeyDVCIRONLBDFMGU-UHFFFAOYSA-N
XLogP9.87
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[5-[4-(3-cyano-4-pyridinyl)phenyl]naphtho[2,1-b][1]benzothiol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397889
5-[5-(3-cyano-1,2-dihydropyridin-5-yl)-1-propylnaphtho[2,1-b][1]benzofuran-9-yl]pyridine-3-carbonitrile
CID 144925278
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
5-[4-(8-phenyldibenzothiophen-2-yl)phenyl]pyridine-3-carbonitrile
CID 118397183
5-[4-[7-[4-(5-isocyano-3-pyridinyl)phenyl]dibenzothiophen-3-yl]phenyl]pyridine-3-carbonitrile
CID 140769091
5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397898
5-[4-[5-[4-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[g]carbazol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397694
5-[15-(5-cyano-3-pyridinyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]pyridine-3-carbonitrile
CID 118398217
5-(6-dibenzothiophen-3-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397385
5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 140768976
4-[6-[15-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2-pyridinyl]-2-azabicyclo[4.1.0]hept-4-ene-7-carbonitrile
CID 163843445
5-[3-[9-[3-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[c]carbazol-5-yl]phenyl]pyridine-3-carbonitrile
CID 118397718

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 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) is 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile is N#CC1=CC(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(-c6cncc(C#N)c6)cc5)c5ccccc5c34)cc2)=CNC1.
What is the InChIKey of 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is DVCIRONLBDFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c41-19-25-15-32(23-43-21-25)28-7-5-27(6-8-28)31-13-14-36-38(17-31)45-39-18-37(34-3-1-2-4-35(34)40(36)39)30-11-9-29(10-12-30)33-16-26(20-42)22-44-24-33/h1-18,22-24,43H,21H2.
What are the key properties of 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile?
5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 592.73 g/mol, XLogP of 9.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9-[4-(3-cyano-1,2-dihydropyridin-5-yl)phenyl]naphtho[2,1-b][1]benzothiol-5-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 144924620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).