2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate

C59H42F51NO6S — CID 101415856

IUPAC2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
SMILESO=C(OCCOCCN1c2ccccc2Sc2ccccc21)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C59H42F51NO6S/c60-36(61,39(66,67)42(72,73)45(78,79)48(84,85)51(90,91)54(96,97)57(102,103)104)15-5-8-19-114-30-25-27(35(112)117-24-23-113-22-18-111-28-11-1-3-13-32(28)118-33-14-4-2-12-29(33)111)26-31(115-20-9-6-16-37(62,63)40(68,69)43(74,75)46(80,81)49(86,87)52(92,93)55(98,99)58(105,106)107)34(30)116-21-10-7-17-38(64,65)41(70,71)44(76,77)47(82,83)50(88,89)53(94,95)56(100,101)59(108,109)110/h1-4,11-14,25-26H,5-10,15-24H2
InChIKeyAFGQETBMFSFMSO-UHFFFAOYSA-N
MW1861.95 g/mol
LogP24.84
Rot. Bonds43

About 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate

2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate (PubChem CID 101415856) has the molecular formula C59H42F51NO6S and a molecular weight of 1861.95 g/mol. Its IUPAC name is 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate.

Molecular Properties

Compound Name2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
PubChem CID101415856
Molecular FormulaC59H42F51NO6S
Molecular Weight1861.95 g/mol
Exact Mass1861.19
IUPAC Name2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate
SMILESO=C(OCCOCCN1c2ccccc2Sc2ccccc21)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C59H42F51NO6S/c60-36(61,39(66,67)42(72,73)45(78,79)48(84,85)51(90,91)54(96,97)57(102,103)104)15-5-8-19-114-30-25-27(35(112)117-24-23-113-22-18-111-28-11-1-3-13-32(28)118-33-14-4-2-12-29(33)111)26-31(115-20-9-6-16-37(62,63)40(68,69)43(74,75)46(80,81)49(86,87)52(92,93)55(98,99)58(105,106)107)34(30)116-21-10-7-17-38(64,65)41(70,71)44(76,77)47(82,83)50(88,89)53(94,95)56(100,101)59(108,109)110/h1-4,11-14,25-26H,5-10,15-24H2
InChIKeyAFGQETBMFSFMSO-UHFFFAOYSA-N
XLogP24.84
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001861.95
LogP ≤ 524.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The IUPAC name of 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate (CID 101415856) is 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate.
What is the SMILES notation for 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The canonical SMILES for 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate is O=C(OCCOCCN1c2ccccc2Sc2ccccc21)c1cc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
The InChIKey is AFGQETBMFSFMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42F51NO6S/c60-36(61,39(66,67)42(72,73)45(78,79)48(84,85)51(90,91)54(96,97)57(102,103)104)15-5-8-19-114-30-25-27(35(112)117-24-23-113-22-18-111-28-11-1-3-13-32(28)118-33-14-4-2-12-29(33)111)26-31(115-20-9-6-16-37(62,63)40(68,69)43(74,75)46(80,81)49(86,87)52(92,93)55(98,99)58(105,106)107)34(30)116-21-10-7-17-38(64,65)41(70,71)44(76,77)47(82,83)50(88,89)53(94,95)56(100,101)59(108,109)110/h1-4,11-14,25-26H,5-10,15-24H2.
What are the key properties of 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate?
2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate has a molecular weight of 1861.95 g/mol, XLogP of 24.84, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenothiazin-10-ylethoxy)ethyl 3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate is sourced from PubChem (CID 101415856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).