2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one

C29H14F6O4 — CID 58280705

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(C(c3ccc4oc5ccccc5c(=O)c4c3)(C(F)(F)F)C(F)(F)F)cc12
InChIInChI=1S/C29H14F6O4/c30-28(31,32)27(29(33,34)35,15-9-11-23-19(13-15)25(36)17-5-1-3-7-21(17)38-23)16-10-12-24-20(14-16)26(37)18-6-2-4-8-22(18)39-24/h1-14H
InChIKeyMASCODZEVGPKJA-UHFFFAOYSA-N
MW540.42 g/mol
LogP7.62
Rot. Bonds2

About 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one

2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one (PubChem CID 58280705) has the molecular formula C29H14F6O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one
PubChem CID58280705
Molecular FormulaC29H14F6O4
Molecular Weight540.42 g/mol
Exact Mass540.08
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(C(c3ccc4oc5ccccc5c(=O)c4c3)(C(F)(F)F)C(F)(F)F)cc12
InChIInChI=1S/C29H14F6O4/c30-28(31,32)27(29(33,34)35,15-9-11-23-19(13-15)25(36)17-5-1-3-7-21(17)38-23)16-10-12-24-20(14-16)26(37)18-6-2-4-8-22(18)39-24/h1-14H
InChIKeyMASCODZEVGPKJA-UHFFFAOYSA-N
XLogP7.62
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one (CID 58280705) is 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one is O=c1c2ccccc2oc2ccc(C(c3ccc4oc5ccccc5c(=O)c4c3)(C(F)(F)F)C(F)(F)F)cc12.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one?
The InChIKey is MASCODZEVGPKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F6O4/c30-28(31,32)27(29(33,34)35,15-9-11-23-19(13-15)25(36)17-5-1-3-7-21(17)38-23)16-10-12-24-20(14-16)26(37)18-6-2-4-8-22(18)39-24/h1-14H.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one?
2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one has a molecular weight of 540.42 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-(9-oxoxanthen-2-yl)propan-2-yl]xanthen-9-one is sourced from PubChem (CID 58280705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).