bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)

C110H120Br2F6N6O9 — CID 159684732

IUPACbis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
SMILESCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(CBr)c(C)c1.Cc1ccc(CBr)c(C)c1.Cc1ccc(N2CCOCC2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1
InChIInChI=1S/2C21H15F3N2O4.C14H15N.C12H17NO.2C12H18.2C9H11Br/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-10-3-4-12(11(2)9-10)13-5-7-14-8-6-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-7-3-4-9(6-10)8(2)5-7/h2*4-9H,1-3H3;3-10,15H,1-2H3;3-4,9H,5-8H2,1-2H3;2*1-6H3;2*3-5H,6H2,1-2H3
InChIKeyMVQKRSLYWFCOKU-UHFFFAOYSA-N
MW1944.00 g/mol
LogP25.67
Rot. Bonds9

About bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)

bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) (PubChem CID 159684732) has the molecular formula C110H120Br2F6N6O9 and a molecular weight of 1944.00 g/mol. Its IUPAC name is bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione).

Molecular Properties

Compound Namebis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
PubChem CID159684732
Molecular FormulaC110H120Br2F6N6O9
Molecular Weight1944.00 g/mol
Exact Mass1940.74
IUPAC Namebis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
SMILESCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(CBr)c(C)c1.Cc1ccc(CBr)c(C)c1.Cc1ccc(N2CCOCC2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1
InChIInChI=1S/2C21H15F3N2O4.C14H15N.C12H17NO.2C12H18.2C9H11Br/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-10-3-4-12(11(2)9-10)13-5-7-14-8-6-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-7-3-4-9(6-10)8(2)5-7/h2*4-9H,1-3H3;3-10,15H,1-2H3;3-4,9H,5-8H2,1-2H3;2*1-6H3;2*3-5H,6H2,1-2H3
InChIKeyMVQKRSLYWFCOKU-UHFFFAOYSA-N
XLogP25.67
TPSA174.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001944.00
LogP ≤ 525.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) with MolForge

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Related Compounds

3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methyl-4-morpholin-4-ylbenzoic acid
CID 121474262
2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 159995972
2-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-6-methylterephthalic acid
CID 121474269
3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 118103563
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 42983757
methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
2-(3-methylanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 42911850
(2S)-N-(2,4-dimethylphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 25468215
1-(2,4-dimethylphenyl)-3-(2-morpholin-4-ylphenyl)urea
CID 108991302
N-(3-methylphenyl)-2-[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetamide
CID 24687588
2-N-(2,4-dimethylphenyl)-6-methyl-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112928044
2-N,4-N-bis(2,4-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955713

Frequently Asked Questions

What is the IUPAC name of bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?
The IUPAC name of bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) (CID 159684732) is bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione).
What is the SMILES notation for bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?
The canonical SMILES for bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) is CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(CBr)c(C)c1.Cc1ccc(CBr)c(C)c1.Cc1ccc(N2CCOCC2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1.
What is the InChIKey of bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?
The InChIKey is MVQKRSLYWFCOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C14H15N.C12H17NO.2C12H18.2C9H11Br/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-10-3-4-12(11(2)9-10)13-5-7-14-8-6-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;2*1-7-3-4-9(6-10)8(2)5-7/h2*4-9H,1-3H3;3-10,15H,1-2H3;3-4,9H,5-8H2,1-2H3;2*1-6H3;2*3-5H,6H2,1-2H3.
What are the key properties of bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)?
bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) has a molecular weight of 1944.00 g/mol, XLogP of 25.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(bromomethyl)-2,4-dimethylbenzene);2,4-dimethyl-N-phenylaniline;4-(2,4-dimethylphenyl)morpholine;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione) is sourced from PubChem (CID 159684732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).