4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile

C44H46N6O2S4 — CID 137167433

IUPAC4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(OCCCCCCCC)c6)s5)c5nsnc35)NSN4)s2)ccc1C#N
InChIInChI=1S/C44H46N6O2S4/c1-3-5-7-9-11-13-23-51-33-25-29(15-17-31(33)27-45)35-19-21-37(53-35)39-41-43(49-55-47-41)40(44-42(39)48-56-50-44)38-22-20-36(54-38)30-16-18-32(28-46)34(26-30)52-24-14-12-10-8-6-4-2/h15-22,25-26,47,49H,3-14,23-24H2,1-2H3
InChIKeyBIAVZCDFMUJXBY-UHFFFAOYSA-N
MW819.16 g/mol
LogP14.10
Rot. Bonds20

About 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile

4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile (PubChem CID 137167433) has the molecular formula C44H46N6O2S4 and a molecular weight of 819.16 g/mol. Its IUPAC name is 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile.

Molecular Properties

Compound Name4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile
PubChem CID137167433
Molecular FormulaC44H46N6O2S4
Molecular Weight819.16 g/mol
Exact Mass818.26
IUPAC Name4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(OCCCCCCCC)c6)s5)c5nsnc35)NSN4)s2)ccc1C#N
InChIInChI=1S/C44H46N6O2S4/c1-3-5-7-9-11-13-23-51-33-25-29(15-17-31(33)27-45)35-19-21-37(53-35)39-41-43(49-55-47-41)40(44-42(39)48-56-50-44)38-22-20-36(54-38)30-16-18-32(28-46)34(26-30)52-24-14-12-10-8-6-4-2/h15-22,25-26,47,49H,3-14,23-24H2,1-2H3
InChIKeyBIAVZCDFMUJXBY-UHFFFAOYSA-N
XLogP14.10
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.16
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
CID 137167438
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
4,8-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
CID 137167430
4-chloro-2-pentoxybenzonitrile
CID 63094612
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214
2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122547730
4-[5-[8-[5-[4-cyano-3-(trifluoromethylsulfanyl)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thiophen-2-yl]-2-(trifluoromethylsulfanyl)benzonitrile
CID 122549926
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
7-[5-[2-tert-butyl-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
CID 144724873
5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319

Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile?
The IUPAC name of 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile (CID 137167433) is 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile.
What is the SMILES notation for 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile?
The canonical SMILES for 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile is CCCCCCCCOc1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C#N)c(OCCCCCCCC)c6)s5)c5nsnc35)NSN4)s2)ccc1C#N.
What is the InChIKey of 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile?
The InChIKey is BIAVZCDFMUJXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O2S4/c1-3-5-7-9-11-13-23-51-33-25-29(15-17-31(33)27-45)35-19-21-37(53-35)39-41-43(49-55-47-41)40(44-42(39)48-56-50-44)38-22-20-36(54-38)30-16-18-32(28-46)34(26-30)52-24-14-12-10-8-6-4-2/h15-22,25-26,47,49H,3-14,23-24H2,1-2H3.
What are the key properties of 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile?
4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile has a molecular weight of 819.16 g/mol, XLogP of 14.10, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile is sourced from PubChem (CID 137167433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).