tert-butylbenzene;diphenylphosphorylformaldehyde

C23H25O2P — CID 174403578

IUPACtert-butylbenzene;diphenylphosphorylformaldehyde
SMILESCC(C)(C)c1ccccc1.O=CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11O2P.C10H14/c14-11-16(15,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)9-7-5-4-6-8-9/h1-11H;4-8H,1-3H3
InChIKeyAGEGSHUZDFIMAR-UHFFFAOYSA-N
MW364.43 g/mol
LogP5.17
Rot. Bonds3

About tert-butylbenzene;diphenylphosphorylformaldehyde

tert-butylbenzene;diphenylphosphorylformaldehyde (PubChem CID 174403578) has the molecular formula C23H25O2P and a molecular weight of 364.43 g/mol. Its IUPAC name is tert-butylbenzene;diphenylphosphorylformaldehyde.

Molecular Properties

Compound Nametert-butylbenzene;diphenylphosphorylformaldehyde
PubChem CID174403578
Molecular FormulaC23H25O2P
Molecular Weight364.43 g/mol
Exact Mass364.16
IUPAC Nametert-butylbenzene;diphenylphosphorylformaldehyde
SMILESCC(C)(C)c1ccccc1.O=CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H11O2P.C10H14/c14-11-16(15,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)9-7-5-4-6-8-9/h1-11H;4-8H,1-3H3
InChIKeyAGEGSHUZDFIMAR-UHFFFAOYSA-N
XLogP5.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butylbenzene;diphenylphosphorylformaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenylphosphorylformaldehyde;styrene
CID 160785647
tert-butylbenzene;methyl formate
CID 174802474
CID 171375456
CID 171375456
[3,3-dimethylbut-1-enyl(phenyl)phosphoryl]benzene
CID 71360809
(Z)-1-diphenylphosphoryl-3,3-dimethylbut-1-en-2-amine
CID 91998631
tert-butylbenzene;molecular nitrogen
CID 146464751
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
1-diphenylphosphoryl-1-phenylethanol
CID 155934602
tert-butylbenzene;methanimine
CID 174908280
(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;diphenylphosphorylformaldehyde?
The IUPAC name of tert-butylbenzene;diphenylphosphorylformaldehyde (CID 174403578) is tert-butylbenzene;diphenylphosphorylformaldehyde.
What is the SMILES notation for tert-butylbenzene;diphenylphosphorylformaldehyde?
The canonical SMILES for tert-butylbenzene;diphenylphosphorylformaldehyde is CC(C)(C)c1ccccc1.O=CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butylbenzene;diphenylphosphorylformaldehyde?
The InChIKey is AGEGSHUZDFIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O2P.C10H14/c14-11-16(15,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-10(2,3)9-7-5-4-6-8-9/h1-11H;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;diphenylphosphorylformaldehyde?
tert-butylbenzene;diphenylphosphorylformaldehyde has a molecular weight of 364.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;diphenylphosphorylformaldehyde is sourced from PubChem (CID 174403578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).