2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride

C36H17ClF30N2O3 — CID 71723069

IUPAC2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1-c1c2cc/c(=N\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12
InChIInChI=1S/C36H16F30N2O3.ClH/c37-23(38,25(41,42)27(45,46)29(49,50)31(53,54)33(57,58)35(61,62)63)11-67-13-5-7-17-19(9-13)71-20-10-14(6-8-18(20)21(17)15-3-1-2-4-16(15)22(69)70)68-12-24(39,40)26(43,44)28(47,48)30(51,52)32(55,56)34(59,60)36(64,65)66;/h1-10,67H,11-12H2,(H,69,70);1H/b68-14+;
InChIKeyZLFJSBYJGWRVBE-CWCNZFOPSA-N
MW1130.94 g/mol
LogP14.39
Rot. Bonds17

About 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride

2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride (PubChem CID 71723069) has the molecular formula C36H17ClF30N2O3 and a molecular weight of 1130.94 g/mol. Its IUPAC name is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
PubChem CID71723069
Molecular FormulaC36H17ClF30N2O3
Molecular Weight1130.94 g/mol
Exact Mass1130.04
IUPAC Name2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1-c1c2cc/c(=N\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc12
InChIInChI=1S/C36H16F30N2O3.ClH/c37-23(38,25(41,42)27(45,46)29(49,50)31(53,54)33(57,58)35(61,62)63)11-67-13-5-7-17-19(9-13)71-20-10-14(6-8-18(20)21(17)15-3-1-2-4-16(15)22(69)70)68-12-24(39,40)26(43,44)28(47,48)30(51,52)32(55,56)34(59,60)36(64,65)66;/h1-10,67H,11-12H2,(H,69,70);1H/b68-14+;
InChIKeyZLFJSBYJGWRVBE-CWCNZFOPSA-N
XLogP14.39
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.94
LogP ≤ 514.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride with MolForge

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Related Compounds

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butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
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[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride?
The IUPAC name of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride (CID 71723069) is 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1-c1c2cc/c(=N\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc-2oc2cc(NCC(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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride?
The InChIKey is ZLFJSBYJGWRVBE-CWCNZFOPSA-N. The full InChI is InChI=1S/C36H16F30N2O3.ClH/c37-23(38,25(41,42)27(45,46)29(49,50)31(53,54)33(57,58)35(61,62)63)11-67-13-5-7-17-19(9-13)71-20-10-14(6-8-18(20)21(17)15-3-1-2-4-16(15)22(69)70)68-12-24(39,40)26(43,44)28(47,48)30(51,52)32(55,56)34(59,60)36(64,65)66;/h1-10,67H,11-12H2,(H,69,70);1H/b68-14+;.
What are the key properties of 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride?
2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride has a molecular weight of 1130.94 g/mol, XLogP of 14.39, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylamino)-6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylimino)xanthen-9-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 71723069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).