4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid

C79H84N4O22Si2 — CID 177464638

About 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid

4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid (PubChem CID 177464638) has the molecular formula C79H84N4O22Si2 and a molecular weight of 1497.72 g/mol. Its IUPAC name is 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
• PubChem CID: 177464638
• Molecular Formula: C79H84N4O22Si2
• Molecular Weight: 1497.72 g/mol
• Exact Mass: 1496.51
• IUPAC Name: 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid
• SMILES: CCO[Si](CCCNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(NC(=O)c7cc(C(=O)c8ccc(C(=O)O)c(C(=O)NCCC[Si](OCC)(OCC)OCC)c8)ccc7C(=O)O)cc6)cc5)cc4)cc3)c2)ccc1C(=O)O)(OCC)OCC
• InChI: InChI=1S/C79H84N4O22Si2/c1-9-98-106(99-10-2,100-11-3)43-15-41-80-71(86)65-45-49(17-37-61(65)75(90)91)69(84)51-19-39-63(77(94)95)67(47-51)73(88)82-55-25-33-59(34-26-55)104-57-29-21-53(22-30-57)79(7,8)54-23-31-58(32-24-54)105-60-35-27-56(28-36-60)83-74(89)68-48-52(20-40-64(68)78(96)97)70(85)50-18-38-62(76(92)93)66(46-50)72(87)81-42-16-44-107(101-12-4,102-13-5)103-14-6/h17-40,45-48H,9-16,41-44H2,1-8H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
• InChIKey: LBHGXCKFVVHDSD-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 373.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.72
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid?

The IUPAC name of 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid (CID 177464638) is 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid is CCO[Si](CCCNC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(NC(=O)c7cc(C(=O)c8ccc(C(=O)O)c(C(=O)NCCC[Si](OCC)(OCC)OCC)c8)ccc7C(=O)O)cc6)cc5)cc4)cc3)c2)ccc1C(=O)O)(OCC)OCC.

What is the InChIKey of 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid?

The InChIKey is LBHGXCKFVVHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H84N4O22Si2/c1-9-98-106(99-10-2,100-11-3)43-15-41-80-71(86)65-45-49(17-37-61(65)75(90)91)69(84)51-19-39-63(77(94)95)67(47-51)73(88)82-55-25-33-59(34-26-55)104-57-29-21-53(22-30-57)79(7,8)54-23-31-58(32-24-54)105-60-35-27-56(28-36-60)83-74(89)68-48-52(20-40-64(68)78(96)97)70(85)50-18-38-62(76(92)93)66(46-50)72(87)81-42-16-44-107(101-12-4,102-13-5)103-14-6/h17-40,45-48H,9-16,41-44H2,1-8H3,(H,80,86)(H,81,87)(H,82,88)(H,83,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97).

What are the key properties of 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid?

4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid has a molecular weight of 1497.72 g/mol, XLogP of 13.69, 40 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-carboxy-3-[[4-[4-[2-[4-[4-[[2-carboxy-5-[4-carboxy-3-(3-triethoxysilylpropylcarbamoyl)benzoyl]benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(3-triethoxysilylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 177464638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).