4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol

C39H39FN2O3 — CID 91123346

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(CN=O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,43-44H,12,25-28H2,1-2H3
InChIKeyGOZCGAYRNYFPFK-UHFFFAOYSA-N
MW602.75 g/mol
LogP7.54
Rot. Bonds13

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol

4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol (PubChem CID 91123346) has the molecular formula C39H39FN2O3 and a molecular weight of 602.75 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol
PubChem CID91123346
Molecular FormulaC39H39FN2O3
Molecular Weight602.75 g/mol
Exact Mass602.29
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(CN=O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO
InChIInChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,43-44H,12,25-28H2,1-2H3
InChIKeyGOZCGAYRNYFPFK-UHFFFAOYSA-N
XLogP7.54
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol (CID 91123346) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(CN=O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CO.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol?
The InChIKey is GOZCGAYRNYFPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN2O3/c1-42(2)26-12-25-38(44,30-20-22-34(40)23-21-30)36-24-19-29(27-41-45)37(35(36)28-43)39(31-13-6-3-7-14-31,32-15-8-4-9-16-32)33-17-10-5-11-18-33/h3-11,13-24,43-44H,12,25-28H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol has a molecular weight of 602.75 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]butan-1-ol is sourced from PubChem (CID 91123346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).