4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C39H25N3O2S — CID 134573418

IUPAC4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C39H25N3O2S/c1-42(2)29-20-11-25(12-21-29)13-22-35-31-7-3-5-9-33(31)36(34-10-6-4-8-32(34)35)24-19-27-18-23-30(38-37(27)40-45-41-38)26-14-16-28(17-15-26)39(43)44/h3-12,14-18,20-21,23H,1-2H3,(H,43,44)
InChIKeyBYNSSHAETQPDIG-UHFFFAOYSA-N
MW599.72 g/mol
LogP8.23
Rot. Bonds3

About 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 134573418) has the molecular formula C39H25N3O2S and a molecular weight of 599.72 g/mol. Its IUPAC name is 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID134573418
Molecular FormulaC39H25N3O2S
Molecular Weight599.72 g/mol
Exact Mass599.17
IUPAC Name4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C39H25N3O2S/c1-42(2)29-20-11-25(12-21-29)13-22-35-31-7-3-5-9-33(31)36(34-10-6-4-8-32(34)35)24-19-27-18-23-30(38-37(27)40-45-41-38)26-14-16-28(17-15-26)39(43)44/h3-12,14-18,20-21,23H,1-2H3,(H,43,44)
InChIKeyBYNSSHAETQPDIG-UHFFFAOYSA-N
XLogP8.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 134573418) is 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is BYNSSHAETQPDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O2S/c1-42(2)29-20-11-25(12-21-29)13-22-35-31-7-3-5-9-33(31)36(34-10-6-4-8-32(34)35)24-19-27-18-23-30(38-37(27)40-45-41-38)26-14-16-28(17-15-26)39(43)44/h3-12,14-18,20-21,23H,1-2H3,(H,43,44).
What are the key properties of 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 599.72 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 134573418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).