3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile

C72H72N4O4S — CID 102424941

IUPAC3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
SMILESCCCCCCOc1cc(C#Cc2ccc(-c3nnc(-c4ccc(C#Cc5cc(OCCCCCC)c(C#Cc6cccc(C#N)c6)cc5OCCCCCC)cc4)s3)cc2)c(OCCCCCC)cc1C#Cc1ccc(C#N)cc1
InChIInChI=1S/C72H72N4O4S/c1-5-9-13-17-44-77-67-50-64(68(78-45-18-14-10-6-2)49-63(67)40-32-55-24-26-59(53-73)27-25-55)41-33-56-28-36-61(37-29-56)71-75-76-72(81-71)62-38-30-57(31-39-62)34-42-65-51-70(80-47-20-16-12-8-4)66(52-69(65)79-46-19-15-11-7-3)43-35-58-22-21-23-60(48-58)54-74/h21-31,36-39,48-52H,5-20,44-47H2,1-4H3
InChIKeyGBYCRSJXCZWFJO-UHFFFAOYSA-N
MW1089.46 g/mol
LogP17.05
Rot. Bonds26

About 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile

3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile (PubChem CID 102424941) has the molecular formula C72H72N4O4S and a molecular weight of 1089.46 g/mol. Its IUPAC name is 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
PubChem CID102424941
Molecular FormulaC72H72N4O4S
Molecular Weight1089.46 g/mol
Exact Mass1088.53
IUPAC Name3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
SMILESCCCCCCOc1cc(C#Cc2ccc(-c3nnc(-c4ccc(C#Cc5cc(OCCCCCC)c(C#Cc6cccc(C#N)c6)cc5OCCCCCC)cc4)s3)cc2)c(OCCCCCC)cc1C#Cc1ccc(C#N)cc1
InChIInChI=1S/C72H72N4O4S/c1-5-9-13-17-44-77-67-50-64(68(78-45-18-14-10-6-2)49-63(67)40-32-55-24-26-59(53-73)27-25-55)41-33-56-28-36-61(37-29-56)71-75-76-72(81-71)62-38-30-57(31-39-62)34-42-65-51-70(80-47-20-16-12-8-4)66(52-69(65)79-46-19-15-11-7-3)43-35-58-22-21-23-60(48-58)54-74/h21-31,36-39,48-52H,5-20,44-47H2,1-4H3
InChIKeyGBYCRSJXCZWFJO-UHFFFAOYSA-N
XLogP17.05
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.46
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile with MolForge

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Related Compounds

4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102253099
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
CID 102342006
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile (CID 102424941) is 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile is CCCCCCOc1cc(C#Cc2ccc(-c3nnc(-c4ccc(C#Cc5cc(OCCCCCC)c(C#Cc6cccc(C#N)c6)cc5OCCCCCC)cc4)s3)cc2)c(OCCCCCC)cc1C#Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile?
The InChIKey is GBYCRSJXCZWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N4O4S/c1-5-9-13-17-44-77-67-50-64(68(78-45-18-14-10-6-2)49-63(67)40-32-55-24-26-59(53-73)27-25-55)41-33-56-28-36-61(37-29-56)71-75-76-72(81-71)62-38-30-57(31-39-62)34-42-65-51-70(80-47-20-16-12-8-4)66(52-69(65)79-46-19-15-11-7-3)43-35-58-22-21-23-60(48-58)54-74/h21-31,36-39,48-52H,5-20,44-47H2,1-4H3.
What are the key properties of 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile?
3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile has a molecular weight of 1089.46 g/mol, XLogP of 17.05, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile is sourced from PubChem (CID 102424941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).