1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one

C40H24F6O3 — CID 54232930

IUPAC1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one
SMILESO=C(C=CC=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C40H24F6O3/c41-36(42)38(45)48-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)49-39(46)37(43)44)33-12-6-5-11-31(33)32-23-14-26(24-34(32)40)35(47)13-7-4-10-25-8-2-1-3-9-25/h1-24H
InChIKeyQKNNLXKTFSUXTL-UHFFFAOYSA-N
MW666.62 g/mol
LogP11.33
Rot. Bonds10

About 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one

1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one (PubChem CID 54232930) has the molecular formula C40H24F6O3 and a molecular weight of 666.62 g/mol. Its IUPAC name is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one
PubChem CID54232930
Molecular FormulaC40H24F6O3
Molecular Weight666.62 g/mol
Exact Mass666.16
IUPAC Name1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one
SMILESO=C(C=CC=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2
InChIInChI=1S/C40H24F6O3/c41-36(42)38(45)48-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)49-39(46)37(43)44)33-12-6-5-11-31(33)32-23-14-26(24-34(32)40)35(47)13-7-4-10-25-8-2-1-3-9-25/h1-24H
InChIKeyQKNNLXKTFSUXTL-UHFFFAOYSA-N
XLogP11.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one (CID 54232930) is 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one is O=C(C=CC=Cc1ccccc1)c1ccc2c(c1)C(c1ccc(OC(F)=C(F)F)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccccc1-2.
What is the InChIKey of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one?
The InChIKey is QKNNLXKTFSUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F6O3/c41-36(42)38(45)48-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)49-39(46)37(43)44)33-12-6-5-11-31(33)32-23-14-26(24-34(32)40)35(47)13-7-4-10-25-8-2-1-3-9-25/h1-24H.
What are the key properties of 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one?
1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one has a molecular weight of 666.62 g/mol, XLogP of 11.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 54232930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).