2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid

C42H24F34N2O3 — CID 71723353

IUPAC2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc/c(=N\CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12
InChIInChI=1S/C42H24F34N2O3/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)11-3-13-77-17-7-9-21-23(15-17)81-24-16-18(8-10-22(24)25(21)19-5-1-2-6-20(19)26(79)80)78-14-4-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-2,5-10,15-16,77H,3-4,11-14H2,(H,79,80)/b78-18+
InChIKeyVQYAPTWLESWNLO-OXKJXZRESA-N
MW1250.60 g/mol
LogP16.79
Rot. Bonds23

About 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid

2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid (PubChem CID 71723353) has the molecular formula C42H24F34N2O3 and a molecular weight of 1250.60 g/mol. Its IUPAC name is 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
PubChem CID71723353
Molecular FormulaC42H24F34N2O3
Molecular Weight1250.60 g/mol
Exact Mass1250.12
IUPAC Name2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc/c(=N\CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12
InChIInChI=1S/C42H24F34N2O3/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)11-3-13-77-17-7-9-21-23(15-17)81-24-16-18(8-10-22(24)25(21)19-5-1-2-6-20(19)26(79)80)78-14-4-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-2,5-10,15-16,77H,3-4,11-14H2,(H,79,80)/b78-18+
InChIKeyVQYAPTWLESWNLO-OXKJXZRESA-N
XLogP16.79
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.60
LogP ≤ 516.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid with MolForge

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Related Compounds

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2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
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[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
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2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
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butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
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bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid (CID 71723353) is 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc/c(=N\CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12.
What is the InChIKey of 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid?
The InChIKey is VQYAPTWLESWNLO-OXKJXZRESA-N. The full InChI is InChI=1S/C42H24F34N2O3/c43-27(44,29(47,48)31(51,52)33(55,56)35(59,60)37(63,64)39(67,68)41(71,72)73)11-3-13-77-17-7-9-21-23(15-17)81-24-16-18(8-10-22(24)25(21)19-5-1-2-6-20(19)26(79)80)78-14-4-12-28(45,46)30(49,50)32(53,54)34(57,58)36(61,62)38(65,66)40(69,70)42(74,75)76/h1-2,5-10,15-16,77H,3-4,11-14H2,(H,79,80)/b78-18+.
What are the key properties of 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid?
2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid has a molecular weight of 1250.60 g/mol, XLogP of 16.79, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylimino)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 71723353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).