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

C41H25N3O2S — CID 134573775

IUPAC4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid
SMILESCN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C#Cc4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C41H25N3O2S/c1-44(2)32-23-14-28(15-24-32)16-25-37-33-7-3-5-9-35(33)38(36-10-6-4-8-34(36)37)26-22-30-21-20-29(39-40(30)43-47-42-39)17-11-27-12-18-31(19-13-27)41(45)46/h3-10,12-15,18-21,23-24H,1-2H3,(H,45,46)
InChIKeyZLGPPPNWTRNRBL-UHFFFAOYSA-N
MW623.74 g/mol
LogP7.96
Rot. Bonds2

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

4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid (PubChem CID 134573775) has the molecular formula C41H25N3O2S and a molecular weight of 623.74 g/mol. Its IUPAC name is 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid
PubChem CID134573775
Molecular FormulaC41H25N3O2S
Molecular Weight623.74 g/mol
Exact Mass623.17
IUPAC Name4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid
SMILESCN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C#Cc4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C41H25N3O2S/c1-44(2)32-23-14-28(15-24-32)16-25-37-33-7-3-5-9-35(33)38(36-10-6-4-8-34(36)37)26-22-30-21-20-29(39-40(30)43-47-42-39)17-11-27-12-18-31(19-13-27)41(45)46/h3-10,12-15,18-21,23-24H,1-2H3,(H,45,46)
InChIKeyZLGPPPNWTRNRBL-UHFFFAOYSA-N
XLogP7.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 57.96
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-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid (CID 134573775) is 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid is CN(C)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C#Cc4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid?
The InChIKey is ZLGPPPNWTRNRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O2S/c1-44(2)32-23-14-28(15-24-32)16-25-37-33-7-3-5-9-35(33)38(36-10-6-4-8-34(36)37)26-22-30-21-20-29(39-40(30)43-47-42-39)17-11-27-12-18-31(19-13-27)41(45)46/h3-10,12-15,18-21,23-24H,1-2H3,(H,45,46).
What are the key properties of 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid?
4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid has a molecular weight of 623.74 g/mol, XLogP of 7.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[10-[2-[4-(dimethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid is sourced from PubChem (CID 134573775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).