4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione

C34H24F4O2 — CID 122374958

IUPAC4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
SMILESO=C1C2C(C(=O)C3C1C(c1ccc(F)cc1)C3c1ccc(F)cc1)C(c1ccc(F)cc1)C2c1ccc(F)cc1
InChIInChI=1S/C34H24F4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H
InChIKeyLWQXLSGOMJLQHN-UHFFFAOYSA-N
MW540.56 g/mol
LogP7.32
Rot. Bonds4

About 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione

4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione (PubChem CID 122374958) has the molecular formula C34H24F4O2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione.

Molecular Properties

Compound Name4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
PubChem CID122374958
Molecular FormulaC34H24F4O2
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
SMILESO=C1C2C(C(=O)C3C1C(c1ccc(F)cc1)C3c1ccc(F)cc1)C(c1ccc(F)cc1)C2c1ccc(F)cc1
InChIInChI=1S/C34H24F4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H
InChIKeyLWQXLSGOMJLQHN-UHFFFAOYSA-N
XLogP7.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374957
(2R,3S,5R,6S)-2,6-bis(4-fluorophenyl)-3,5-dimethylpiperidin-4-one
CID 98345871
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,4a,5,7,8a,9,9a,10a-octahydro-2H-xanthene-1,8-dione
CID 135121547
cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
CID 102257485
5-(4-fluorophenyl)cyclohexane-1,3-dione
CID 730136
3-fluoro-2-(4-fluorophenyl)-4-methyl-2H-furan-5-one
CID 44605460
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
1,4-difluorobenzene bromide
CID 21301175
(5R)-5-(4-fluorophenyl)pyrrolidin-2-one
CID 13293374
4-(4-fluorophenyl)-5-hydroxycyclopentane-1,2,3-trione
CID 91267663
5-(4-fluorophenyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 122367157
(1S,2S,3S)-3-amino-2-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 22885763

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The IUPAC name of 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione (CID 122374958) is 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione.
What is the SMILES notation for 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The canonical SMILES for 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione is O=C1C2C(C(=O)C3C1C(c1ccc(F)cc1)C3c1ccc(F)cc1)C(c1ccc(F)cc1)C2c1ccc(F)cc1.
What is the InChIKey of 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
The InChIKey is LWQXLSGOMJLQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F4O2/c35-21-9-1-17(2-10-21)25-26(18-3-11-22(36)12-4-18)30-29(25)33(39)31-27(19-5-13-23(37)14-6-19)28(32(31)34(30)40)20-7-15-24(38)16-8-20/h1-16,25-32H.
What are the key properties of 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione?
4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione has a molecular weight of 540.56 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione is sourced from PubChem (CID 122374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).