[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol

C39H39FN2O3 — CID 91229291

IUPAC[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol
SMILESCN(C)CCCc1cc(C(O)c2ccc(CN=O)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2CO)ccc1F
InChIInChI=1S/C39H39FN2O3/c1-42(2)24-12-13-28-25-29(21-23-36(28)40)38(44)34-22-20-30(26-41-45)37(35(34)27-43)39(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-11,14-23,25,38,43-44H,12-13,24,26-27H2,1-2H3
InChIKeyRLNYESYIZWOGDC-UHFFFAOYSA-N
MW602.75 g/mol
LogP7.54
Rot. Bonds13

About [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol

[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol (PubChem CID 91229291) has the molecular formula C39H39FN2O3 and a molecular weight of 602.75 g/mol. Its IUPAC name is [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol.

Molecular Properties

Compound Name[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol
PubChem CID91229291
Molecular FormulaC39H39FN2O3
Molecular Weight602.75 g/mol
Exact Mass602.29
IUPAC Name[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol
SMILESCN(C)CCCc1cc(C(O)c2ccc(CN=O)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2CO)ccc1F
InChIInChI=1S/C39H39FN2O3/c1-42(2)24-12-13-28-25-29(21-23-36(28)40)38(44)34-22-20-30(26-41-45)37(35(34)27-43)39(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-11,14-23,25,38,43-44H,12-13,24,26-27H2,1-2H3
InChIKeyRLNYESYIZWOGDC-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 [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol?
The IUPAC name of [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol (CID 91229291) is [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol.
What is the SMILES notation for [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol?
The canonical SMILES for [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol is CN(C)CCCc1cc(C(O)c2ccc(CN=O)c(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2CO)ccc1F.
What is the InChIKey of [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol?
The InChIKey is RLNYESYIZWOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN2O3/c1-42(2)24-12-13-28-25-29(21-23-36(28)40)38(44)34-22-20-30(26-41-45)37(35(34)27-43)39(31-14-6-3-7-15-31,32-16-8-4-9-17-32)33-18-10-5-11-19-33/h3-11,14-23,25,38,43-44H,12-13,24,26-27H2,1-2H3.
What are the key properties of [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol?
[3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol 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 [3-[3-(dimethylamino)propyl]-4-fluorophenyl]-[2-(hydroxymethyl)-4-(nitrosomethyl)-3-tritylphenyl]methanol is sourced from PubChem (CID 91229291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).