4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C43H29N3O2S — CID 134573419

IUPAC4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C43H29N3O2S/c1-27-11-21-32(22-12-27)46(33-23-13-28(2)14-24-33)42-38-9-5-3-7-35(38)37(36-8-4-6-10-39(36)42)26-20-30-19-25-34(41-40(30)44-49-45-41)29-15-17-31(18-16-29)43(47)48/h3-19,21-25H,1-2H3,(H,47,48)
InChIKeyANHUKTCBLWXOFP-UHFFFAOYSA-N
MW651.79 g/mol
LogP10.85
Rot. Bonds5

About 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 134573419) has the molecular formula C43H29N3O2S and a molecular weight of 651.79 g/mol. Its IUPAC name is 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID134573419
Molecular FormulaC43H29N3O2S
Molecular Weight651.79 g/mol
Exact Mass651.20
IUPAC Name4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C43H29N3O2S/c1-27-11-21-32(22-12-27)46(33-23-13-28(2)14-24-33)42-38-9-5-3-7-35(38)37(36-8-4-6-10-39(36)42)26-20-30-19-25-34(41-40(30)44-49-45-41)29-15-17-31(18-16-29)43(47)48/h3-19,21-25H,1-2H3,(H,47,48)
InChIKeyANHUKTCBLWXOFP-UHFFFAOYSA-N
XLogP10.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 510.85
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-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 134573419) is 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is ANHUKTCBLWXOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3O2S/c1-27-11-21-32(22-12-27)46(33-23-13-28(2)14-24-33)42-38-9-5-3-7-35(38)37(36-8-4-6-10-39(36)42)26-20-30-19-25-34(41-40(30)44-49-45-41)29-15-17-31(18-16-29)43(47)48/h3-19,21-25H,1-2H3,(H,47,48).
What are the key properties of 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 651.79 g/mol, XLogP of 10.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 134573419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).