1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone

C39H34FNO — CID 3938631

IUPAC1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(CC(=O)c2ccc(F)cc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C39H34FNO/c1-28-26-38(2,3)41(27-37(42)29-19-22-34(40)23-20-29)36-24-21-33(25-35(28)36)39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26H,27H2,1-3H3
InChIKeyHFULWWYKYCRMEH-UHFFFAOYSA-N
MW551.71 g/mol
LogP9.09
Rot. Bonds7

About 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone

1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone (PubChem CID 3938631) has the molecular formula C39H34FNO and a molecular weight of 551.71 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
PubChem CID3938631
Molecular FormulaC39H34FNO
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(CC(=O)c2ccc(F)cc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C39H34FNO/c1-28-26-38(2,3)41(27-37(42)29-19-22-34(40)23-20-29)36-24-21-33(25-35(28)36)39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26H,27H2,1-3H3
InChIKeyHFULWWYKYCRMEH-UHFFFAOYSA-N
XLogP9.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone (CID 3938631) is 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(CC(=O)c2ccc(F)cc2)c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
The InChIKey is HFULWWYKYCRMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FNO/c1-28-26-38(2,3)41(27-37(42)29-19-22-34(40)23-20-29)36-24-21-33(25-35(28)36)39(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-26H,27H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone?
1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone has a molecular weight of 551.71 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2,2,4-trimethyl-6-tritylquinolin-1-yl)ethanone is sourced from PubChem (CID 3938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).