5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one

C51H32F6O4 — CID 54445573

IUPAC5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-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)c1cc(C(=O)C=CC=Cc3ccccc3)ccc1-2
InChIInChI=1S/C51H32F6O4/c52-47(53)49(56)60-39-25-21-37(22-26-39)51(38-23-27-40(28-24-38)61-50(57)48(54)55)43-31-35(45(58)17-9-7-15-33-11-3-1-4-12-33)19-29-41(43)42-30-20-36(32-44(42)51)46(59)18-10-8-16-34-13-5-2-6-14-34/h1-32H
InChIKeyWRGJFHPHZNDOPB-UHFFFAOYSA-N
MW822.80 g/mol
LogP13.78
Rot. Bonds14

About 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one

5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one (PubChem CID 54445573) has the molecular formula C51H32F6O4 and a molecular weight of 822.80 g/mol. Its IUPAC name is 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one
PubChem CID54445573
Molecular FormulaC51H32F6O4
Molecular Weight822.80 g/mol
Exact Mass822.22
IUPAC Name5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-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)c1cc(C(=O)C=CC=Cc3ccccc3)ccc1-2
InChIInChI=1S/C51H32F6O4/c52-47(53)49(56)60-39-25-21-37(22-26-39)51(38-23-27-40(28-24-38)61-50(57)48(54)55)43-31-35(45(58)17-9-7-15-33-11-3-1-4-12-33)19-29-41(43)42-30-20-36(32-44(42)51)46(59)18-10-8-16-34-13-5-2-6-14-34/h1-32H
InChIKeyWRGJFHPHZNDOPB-UHFFFAOYSA-N
XLogP13.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.80
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one?
The IUPAC name of 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one (CID 54445573) is 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one.
What is the SMILES notation for 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one?
The canonical SMILES for 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-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)c1cc(C(=O)C=CC=Cc3ccccc3)ccc1-2.
What is the InChIKey of 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one?
The InChIKey is WRGJFHPHZNDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F6O4/c52-47(53)49(56)60-39-25-21-37(22-26-39)51(38-23-27-40(28-24-38)61-50(57)48(54)55)43-31-35(45(58)17-9-7-15-33-11-3-1-4-12-33)19-29-41(43)42-30-20-36(32-44(42)51)46(59)18-10-8-16-34-13-5-2-6-14-34/h1-32H.
What are the key properties of 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one?
5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one has a molecular weight of 822.80 g/mol, XLogP of 13.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[7-(5-phenylpenta-2,4-dienoyl)-9,9-bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 54445573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).