4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione

C30H16F14O4 — CID 15461504

IUPAC4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H16F14O4/c31-25(32,27(35,36)29(39,40)41)23(47)13-21(45)17-8-6-16(7-9-17)19-11-10-18(12-20(19)15-4-2-1-3-5-15)22(46)14-24(48)26(33,34)28(37,38)30(42,43)44/h1-12H,13-14H2
InChIKeyXGBMWJJIAUWRML-UHFFFAOYSA-N
MW706.43 g/mol
LogP8.97
Rot. Bonds12

About 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione (PubChem CID 15461504) has the molecular formula C30H16F14O4 and a molecular weight of 706.43 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione
PubChem CID15461504
Molecular FormulaC30H16F14O4
Molecular Weight706.43 g/mol
Exact Mass706.08
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H16F14O4/c31-25(32,27(35,36)29(39,40)41)23(47)13-21(45)17-8-6-16(7-9-17)19-11-10-18(12-20(19)15-4-2-1-3-5-15)22(46)14-24(48)26(33,34)28(37,38)30(42,43)44/h1-12H,13-14H2
InChIKeyXGBMWJJIAUWRML-UHFFFAOYSA-N
XLogP8.97
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.43
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione (CID 15461504) is 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2-c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione?
The InChIKey is XGBMWJJIAUWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F14O4/c31-25(32,27(35,36)29(39,40)41)23(47)13-21(45)17-8-6-16(7-9-17)19-11-10-18(12-20(19)15-4-2-1-3-5-15)22(46)14-24(48)26(33,34)28(37,38)30(42,43)44/h1-12H,13-14H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione has a molecular weight of 706.43 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-[4-[4-(4,4,5,5,6,6,6-heptafluoro-3-oxohexanoyl)-2-phenylphenyl]phenyl]hexane-1,3-dione is sourced from PubChem (CID 15461504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).