2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one

C31H18F6O4 — CID 58280696

IUPAC2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one
SMILESCc1ccc2oc3ccc(-c4ccc5oc6cc(C(C)(C(F)(F)F)C(F)(F)F)ccc6c(=O)c5c4)cc3c(=O)c2c1
InChIInChI=1S/C31H18F6O4/c1-15-3-8-23-20(11-15)28(39)22-13-17(4-9-24(22)40-23)16-5-10-25-21(12-16)27(38)19-7-6-18(14-26(19)41-25)29(2,30(32,33)34)31(35,36)37/h3-14H,1-2H3
InChIKeyJASIKJFYXGOPPQ-UHFFFAOYSA-N
MW568.47 g/mol
LogP8.56
Rot. Bonds2

About 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one

2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one (PubChem CID 58280696) has the molecular formula C31H18F6O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one.

Molecular Properties

Compound Name2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one
PubChem CID58280696
Molecular FormulaC31H18F6O4
Molecular Weight568.47 g/mol
Exact Mass568.11
IUPAC Name2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one
SMILESCc1ccc2oc3ccc(-c4ccc5oc6cc(C(C)(C(F)(F)F)C(F)(F)F)ccc6c(=O)c5c4)cc3c(=O)c2c1
InChIInChI=1S/C31H18F6O4/c1-15-3-8-23-20(11-15)28(39)22-13-17(4-9-24(22)40-23)16-5-10-25-21(12-16)27(38)19-7-6-18(14-26(19)41-25)29(2,30(32,33)34)31(35,36)37/h3-14H,1-2H3
InChIKeyJASIKJFYXGOPPQ-UHFFFAOYSA-N
XLogP8.56
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 58.56
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one?
The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one (CID 58280696) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one.
What is the SMILES notation for 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one?
The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one is Cc1ccc2oc3ccc(-c4ccc5oc6cc(C(C)(C(F)(F)F)C(F)(F)F)ccc6c(=O)c5c4)cc3c(=O)c2c1.
What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one?
The InChIKey is JASIKJFYXGOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6O4/c1-15-3-8-23-20(11-15)28(39)22-13-17(4-9-24(22)40-23)16-5-10-25-21(12-16)27(38)19-7-6-18(14-26(19)41-25)29(2,30(32,33)34)31(35,36)37/h3-14H,1-2H3.
What are the key properties of 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one?
2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one has a molecular weight of 568.47 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-9-oxoxanthen-2-yl]-7-methylxanthen-9-one is sourced from PubChem (CID 58280696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).