[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone

C39H40F2O2 — CID 102431265

IUPAC[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(F)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C39H40F2O2/c1-3-5-7-9-23-39(24-10-8-6-4-2)35-25-29(37(42)27-11-17-31(40)18-12-27)15-21-33(35)34-22-16-30(26-36(34)39)38(43)28-13-19-32(41)20-14-28/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyGUKMHBHQZLPYBS-UHFFFAOYSA-N
MW578.74 g/mol
LogP10.63
Rot. Bonds14

About [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone

[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone (PubChem CID 102431265) has the molecular formula C39H40F2O2 and a molecular weight of 578.74 g/mol. Its IUPAC name is [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone
PubChem CID102431265
Molecular FormulaC39H40F2O2
Molecular Weight578.74 g/mol
Exact Mass578.30
IUPAC Name[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone
SMILESCCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(F)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C39H40F2O2/c1-3-5-7-9-23-39(24-10-8-6-4-2)35-25-29(37(42)27-11-17-31(40)18-12-27)15-21-33(35)34-22-16-30(26-36(34)39)38(43)28-13-19-32(41)20-14-28/h11-22,25-26H,3-10,23-24H2,1-2H3
InChIKeyGUKMHBHQZLPYBS-UHFFFAOYSA-N
XLogP10.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone (CID 102431265) is [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone is CCCCCCC1(CCCCCC)c2cc(C(=O)c3ccc(F)cc3)ccc2-c2ccc(C(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is GUKMHBHQZLPYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2O2/c1-3-5-7-9-23-39(24-10-8-6-4-2)35-25-29(37(42)27-11-17-31(40)18-12-27)15-21-33(35)34-22-16-30(26-36(34)39)38(43)28-13-19-32(41)20-14-28/h11-22,25-26H,3-10,23-24H2,1-2H3.
What are the key properties of [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone?
[7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 578.74 g/mol, XLogP of 10.63, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-fluorobenzoyl)-9,9-dihexylfluoren-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 102431265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).