acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene

C53H76F3N — CID 143223409

IUPACacetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene
SMILESC#C.C=C.C=C(CCCC(CC)CCCC)c1cc(CCC)ccc1C/C(C)=C(CCC)\C(=N\C)C(F)(F)F.C=CCc1ccc(-c2ccccc2C)cc1.CC
InChIInChI=1S/C31H48F3N.C16H16.C2H6.C2H4.C2H2/c1-8-12-17-25(11-4)18-13-16-23(5)29-22-26(14-9-2)19-20-27(29)21-24(6)28(15-10-3)30(35-7)31(32,33)34;1-3-6-14-9-11-15(12-10-14)16-8-5-4-7-13(16)2;3*1-2/h19-20,22,25H,5,8-18,21H2,1-4,6-7H3;3-5,7-12H,1,6H2,2H3;1-2H3;1-2H2;1-2H/b28-24-,35-30-;;;;
InChIKeyJWXWTFKNGQFAEW-WXCCYLCWSA-N
MW784.19 g/mol
LogP16.80
Rot. Bonds19

About acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene

acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene (PubChem CID 143223409) has the molecular formula C53H76F3N and a molecular weight of 784.19 g/mol. Its IUPAC name is acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene.

Molecular Properties

Compound Nameacetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene
PubChem CID143223409
Molecular FormulaC53H76F3N
Molecular Weight784.19 g/mol
Exact Mass783.59
IUPAC Nameacetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene
SMILESC#C.C=C.C=C(CCCC(CC)CCCC)c1cc(CCC)ccc1C/C(C)=C(CCC)\C(=N\C)C(F)(F)F.C=CCc1ccc(-c2ccccc2C)cc1.CC
InChIInChI=1S/C31H48F3N.C16H16.C2H6.C2H4.C2H2/c1-8-12-17-25(11-4)18-13-16-23(5)29-22-26(14-9-2)19-20-27(29)21-24(6)28(15-10-3)30(35-7)31(32,33)34;1-3-6-14-9-11-15(12-10-14)16-8-5-4-7-13(16)2;3*1-2/h19-20,22,25H,5,8-18,21H2,1-4,6-7H3;3-5,7-12H,1,6H2,2H3;1-2H3;1-2H2;1-2H/b28-24-,35-30-;;;;
InChIKeyJWXWTFKNGQFAEW-WXCCYLCWSA-N
XLogP16.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.19
LogP ≤ 516.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Methylphenyl)-[2-phenyl-5-(trifluoromethyl)phenyl]methanimine
CID 135008482
(4-Methylphenyl)-[2-[4-(trifluoromethyl)phenyl]phenyl]methanimine
CID 135053562
2,2,3,3,4,4,4-heptafluoro-N-methyl-1-naphthalen-2-ylbutan-1-imine
CID 59157285
1-[6-(C,N-dimethylcarbonimidoyl)-3-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]naphthalen-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 59157337
4-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-2H-pyrrole
CID 68174379
N-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-naphthalen-1-imine
CID 70487658
5-(2-ethylphenyl)-3-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-2H-pyrrole
CID 71017354
N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]-1-[2-(2,2,2-trifluoroethyl)phenyl]ethanimine
CID 89191298
1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)ethanimine
CID 123261242
N-[2-(10-ethyl-7-tricyclo[6.4.0.02,4]dodeca-1(8),6,9,11-tetraenyl)ethyl]-1-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanimine
CID 123282054
1-[8-[(2,4-difluorophenyl)methyl]-5,6,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-3-yl]-N-(1-phenylpropyl)propan-1-imine
CID 123585557
6,7-Dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline
CID 123744139

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene?
The IUPAC name of acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene (CID 143223409) is acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene.
What is the SMILES notation for acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene?
The canonical SMILES for acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene is C#C.C=C.C=C(CCCC(CC)CCCC)c1cc(CCC)ccc1C/C(C)=C(CCC)\C(=N\C)C(F)(F)F.C=CCc1ccc(-c2ccccc2C)cc1.CC.
What is the InChIKey of acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene?
The InChIKey is JWXWTFKNGQFAEW-WXCCYLCWSA-N. The full InChI is InChI=1S/C31H48F3N.C16H16.C2H6.C2H4.C2H2/c1-8-12-17-25(11-4)18-13-16-23(5)29-22-26(14-9-2)19-20-27(29)21-24(6)28(15-10-3)30(35-7)31(32,33)34;1-3-6-14-9-11-15(12-10-14)16-8-5-4-7-13(16)2;3*1-2/h19-20,22,25H,5,8-18,21H2,1-4,6-7H3;3-5,7-12H,1,6H2,2H3;1-2H3;1-2H2;1-2H/b28-24-,35-30-;;;;.
What are the key properties of acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene?
acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene has a molecular weight of 784.19 g/mol, XLogP of 16.80, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;ethene;(3Z)-3-[1-[2-(6-ethyldec-1-en-2-yl)-4-propylphenyl]propan-2-ylidene]-1,1,1-trifluoro-N-methylhexan-2-imine;1-methyl-2-(4-prop-2-enylphenyl)benzene is sourced from PubChem (CID 143223409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).