4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid

C43H17F63O2Si — CID 10749092

About 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid

4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid (PubChem CID 10749092) has the molecular formula C43H17F63O2Si and a molecular weight of 1790.57 g/mol. Its IUPAC name is 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid
• PubChem CID: 10749092
• Molecular Formula: C43H17F63O2Si
• Molecular Weight: 1790.57 g/mol
• Exact Mass: 1790.00
• IUPAC Name: 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid
• SMILES: O=C(O)c1ccc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C43H17F63O2Si/c44-14(45,17(50,51)20(56,57)23(62,63)26(68,69)29(74,75)32(80,81)35(86,87)38(92,93)41(98,99)100)5-8-109(12-3-1-11(2-4-12)13(107)108,9-6-15(46,47)18(52,53)21(58,59)24(64,65)27(70,71)30(76,77)33(82,83)36(88,89)39(94,95)42(101,102)103)10-7-16(48,49)19(54,55)22(60,61)25(66,67)28(72,73)31(78,79)34(84,85)37(90,91)40(96,97)43(104,105)106/h1-4H,5-10H2,(H,107,108)
• InChIKey: DPFMBLGIICRHJR-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 35
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1790.57
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid?

The IUPAC name of 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid (CID 10749092) is 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid.

What is the SMILES notation for 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid?

The canonical SMILES for 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid is O=C(O)c1ccc([Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid?

The InChIKey is DPFMBLGIICRHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F63O2Si/c44-14(45,17(50,51)20(56,57)23(62,63)26(68,69)29(74,75)32(80,81)35(86,87)38(92,93)41(98,99)100)5-8-109(12-3-1-11(2-4-12)13(107)108,9-6-15(46,47)18(52,53)21(58,59)24(64,65)27(70,71)30(76,77)33(82,83)36(88,89)39(94,95)42(101,102)103)10-7-16(48,49)19(54,55)22(60,61)25(66,67)28(72,73)31(78,79)34(84,85)37(90,91)40(96,97)43(104,105)106/h1-4H,5-10H2,(H,107,108).

What are the key properties of 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid?

4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid has a molecular weight of 1790.57 g/mol, XLogP of 23.05, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)silyl]benzoic acid is sourced from PubChem (CID 10749092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).