2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

C47H32F12N4O9 — CID 21045057

About 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid

2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (PubChem CID 21045057) has the molecular formula C47H32F12N4O9 and a molecular weight of 1024.77 g/mol. Its IUPAC name is 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
• PubChem CID: 21045057
• Molecular Formula: C47H32F12N4O9
• Molecular Weight: 1024.77 g/mol
• Exact Mass: 1024.20
• IUPAC Name: 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
• SMILES: CNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(=O)c6ccccc6C(=O)O)c5)(C(F)(F)F)C(F)(F)F)ccc4O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C47H32F12N4O9/c1-60-30-18-24(9-13-34(30)64)42(44(48,49)50,45(51,52)53)25-10-14-35(65)31(19-25)61-38(68)22-5-4-6-23(17-22)39(69)62-32-20-26(11-15-36(32)66)43(46(54,55)56,47(57,58)59)27-12-16-37(67)33(21-27)63-40(70)28-7-2-3-8-29(28)41(71)72/h2-21,60,64-67H,1H3,(H,61,68)(H,62,69)(H,63,70)(H,71,72)
• InChIKey: BWRXVHKOZWDHNK-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 217.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.77
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid (CID 21045057) is 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is CNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(=O)c6ccccc6C(=O)O)c5)(C(F)(F)F)C(F)(F)F)ccc4O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?

The InChIKey is BWRXVHKOZWDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F12N4O9/c1-60-30-18-24(9-13-34(30)64)42(44(48,49)50,45(51,52)53)25-10-14-35(65)31(19-25)61-38(68)22-5-4-6-23(17-22)39(69)62-32-20-26(11-15-36(32)66)43(46(54,55)56,47(57,58)59)27-12-16-37(67)33(21-27)63-40(70)28-7-2-3-8-29(28)41(71)72/h2-21,60,64-67H,1H3,(H,61,68)(H,62,69)(H,63,70)(H,71,72).

What are the key properties of 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid?

2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid has a molecular weight of 1024.77 g/mol, XLogP of 10.83, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 21045057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).