[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide

C26H22F6N2O4 — CID 173371323

IUPAC[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide
SMILESCc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=[NH+]C(F)C(F)F)cc-3oc2cc1NC(F)C(F)F.[OH-]
InChIInChI=1S/C26H20F6N2O3.H2O/c1-11-7-15-19(9-17(11)33-24(31)22(27)28)37-20-10-18(34-25(32)23(29)30)12(2)8-16(20)21(15)13-5-3-4-6-14(13)26(35)36;/h3-10,22-25,33H,1-2H3,(H,35,36);1H2
InChIKeyWRJPSDBVTDCPJS-UHFFFAOYSA-N
MW540.46 g/mol
LogP4.86
Rot. Bonds7

About [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide

[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide (PubChem CID 173371323) has the molecular formula C26H22F6N2O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide
PubChem CID173371323
Molecular FormulaC26H22F6N2O4
Molecular Weight540.46 g/mol
Exact Mass540.15
IUPAC Name[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide
SMILESCc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=[NH+]C(F)C(F)F)cc-3oc2cc1NC(F)C(F)F.[OH-]
InChIInChI=1S/C26H20F6N2O3.H2O/c1-11-7-15-19(9-17(11)33-24(31)22(27)28)37-20-10-18(34-25(32)23(29)30)12(2)8-16(20)21(15)13-5-3-4-6-14(13)26(35)36;/h3-10,22-25,33H,1-2H3,(H,35,36);1H2
InChIKeyWRJPSDBVTDCPJS-UHFFFAOYSA-N
XLogP4.86
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide?
The IUPAC name of [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide (CID 173371323) is [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide.
What is the SMILES notation for [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide?
The canonical SMILES for [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide is Cc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=[NH+]C(F)C(F)F)cc-3oc2cc1NC(F)C(F)F.[OH-].
What is the InChIKey of [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide?
The InChIKey is WRJPSDBVTDCPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O3.H2O/c1-11-7-15-19(9-17(11)33-24(31)22(27)28)37-20-10-18(34-25(32)23(29)30)12(2)8-16(20)21(15)13-5-3-4-6-14(13)26(35)36;/h3-10,22-25,33H,1-2H3,(H,35,36);1H2.
What are the key properties of [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide?
[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide has a molecular weight of 540.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide is sourced from PubChem (CID 173371323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).