4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline

C56H58N4O3 — CID 158202175

IUPAC4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1.CC(C)c1cccc(C(C)C)c1N.O=Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H28N2O.C16H11NO2.C12H19N/c1-19(2)23-16-11-17-24(20(3)4)27(23)29-18-25-30-26(21-12-7-5-8-13-21)28(31-25)22-14-9-6-10-15-22;18-11-14-17-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-20H,1-4H3;1-11H;5-9H,13H2,1-4H3/b29-18+;;
InChIKeyGBBMWTWWGMINOP-ROCHPHFTSA-N
MW835.11 g/mol
LogP15.34
Rot. Bonds11

About 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline

4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline (PubChem CID 158202175) has the molecular formula C56H58N4O3 and a molecular weight of 835.11 g/mol. Its IUPAC name is 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline
PubChem CID158202175
Molecular FormulaC56H58N4O3
Molecular Weight835.11 g/mol
Exact Mass834.45
IUPAC Name4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1/N=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1.CC(C)c1cccc(C(C)C)c1N.O=Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H28N2O.C16H11NO2.C12H19N/c1-19(2)23-16-11-17-24(20(3)4)27(23)29-18-25-30-26(21-12-7-5-8-13-21)28(31-25)22-14-9-6-10-15-22;18-11-14-17-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-20H,1-4H3;1-11H;5-9H,13H2,1-4H3/b29-18+;;
InChIKeyGBBMWTWWGMINOP-ROCHPHFTSA-N
XLogP15.34
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-Benzyloxy-3-[(S)-2-(4,5-diphenyl-oxazol-2-yl)-cyclohex-2-enylmethyl]-benzamide
CID 11387144
1,4-Bis(2,5-diphenyloxazolyl)benzene
CID 101724578
2-Methyl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole;5-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole;4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole-2-carboxamide
CID 157417839
2-[4-(4,5-Diphenyl-1,3-oxazol-2-yl)phenyl]-4,5-diphenyl-1,3-oxazole
CID 14265980
4,4',5,5'-Tetraphenyl-2,2'-bioxazole
CID 85772529
4,4',5,5'-Tetraphenyl-2,2'-m-phenylenedi-1,3-oxazole
CID 91096492
3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
CID 9807382
[2-[[(1S)-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-propan-2-yl-1,3-oxazol-2-yl)ethyl]amino]phenyl]-phenylmethanone
CID 9809068
N-(2-phenoxyphenyl)-3-{[(1S,2R)-2-(4,5-diphenyloxazol-2-yl)-1-cyclopentyl]methyl}benzamide
CID 9829962
N-(2,2-diphenylethyl)-3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzamide
CID 9830201
N-(2,6-dimethylphenyl)-2-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 9869789
4-[2-(2,6-Dimethylanilino)-2-oxoethyl]-1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazine-2-carboxamide
CID 9871450

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline?
The IUPAC name of 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline (CID 158202175) is 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline?
The canonical SMILES for 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1/N=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1.CC(C)c1cccc(C(C)C)c1N.O=Cc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline?
The InChIKey is GBBMWTWWGMINOP-ROCHPHFTSA-N. The full InChI is InChI=1S/C28H28N2O.C16H11NO2.C12H19N/c1-19(2)23-16-11-17-24(20(3)4)27(23)29-18-25-30-26(21-12-7-5-8-13-21)28(31-25)22-14-9-6-10-15-22;18-11-14-17-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-20H,1-4H3;1-11H;5-9H,13H2,1-4H3/b29-18+;;.
What are the key properties of 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline?
4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline has a molecular weight of 835.11 g/mol, XLogP of 15.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-1,3-oxazole-2-carbaldehyde;1-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine;2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 158202175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).