trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate

C45H24NNa3O6 — CID 11297174

IUPACtrisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate
SMILESO=C([O-])c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C45H27NO6.3Na/c47-43(48)37-19-7-31(8-20-37)1-4-34-13-25-40(26-14-34)46(41-27-15-35(16-28-41)5-2-32-9-21-38(22-10-32)44(49)50)42-29-17-36(18-30-42)6-3-33-11-23-39(24-12-33)45(51)52;;;/h7-30H,(H,47,48)(H,49,50)(H,51,52);;;/q;3*+1/p-3
InChIKeyBTQLCJQIYVAITA-UHFFFAOYSA-K
MW743.66 g/mol
LogP-4.54
Rot. Bonds6

About trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate

trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate (PubChem CID 11297174) has the molecular formula C45H24NNa3O6 and a molecular weight of 743.66 g/mol. Its IUPAC name is trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nametrisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate
PubChem CID11297174
Molecular FormulaC45H24NNa3O6
Molecular Weight743.66 g/mol
Exact Mass743.13
IUPAC Nametrisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate
SMILESO=C([O-])c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C45H27NO6.3Na/c47-43(48)37-19-7-31(8-20-37)1-4-34-13-25-40(26-14-34)46(41-27-15-35(16-28-41)5-2-32-9-21-38(22-10-32)44(49)50)42-29-17-36(18-30-42)6-3-33-11-23-39(24-12-33)45(51)52;;;/h7-30H,(H,47,48)(H,49,50)(H,51,52);;;/q;3*+1/p-3
InChIKeyBTQLCJQIYVAITA-UHFFFAOYSA-K
XLogP-4.54
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.66
LogP ≤ 5-4.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylethynyl)benzoate
CID 7176510
4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide
CID 142414670
azanium;sodium;terephthalate
CID 18352242
disodium;ethene;terephthalate
CID 175257755
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
terephthalate;vanadium(4+)
CID 157213578
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-hexadeca-1,3-diynylbenzoate
CID 102596617

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate?
The IUPAC name of trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate (CID 11297174) is trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate.
What is the SMILES notation for trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate?
The canonical SMILES for trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate is O=C([O-])c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)c3ccc(C#Cc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate?
The InChIKey is BTQLCJQIYVAITA-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H27NO6.3Na/c47-43(48)37-19-7-31(8-20-37)1-4-34-13-25-40(26-14-34)46(41-27-15-35(16-28-41)5-2-32-9-21-38(22-10-32)44(49)50)42-29-17-36(18-30-42)6-3-33-11-23-39(24-12-33)45(51)52;;;/h7-30H,(H,47,48)(H,49,50)(H,51,52);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate?
trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate has a molecular weight of 743.66 g/mol, XLogP of -4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 11297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).