1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane

C55H61F3N6S — CID 143050203

IUPAC1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane
SMILESC/C=C\C=C(C)\C(C)=C\C=C(/C)N.C=C(Nc1ccc(-c2cccc3c(Nc4ccc(-c5nc6ccc(C)cc6s5)cc4)nccc23)cc1)Nc1cc(C(C)(F)F)ccc1F.CC.CC
InChIInChI=1S/C39H30F3N5S.C12H19N.2C2H6/c1-23-7-18-34-36(21-23)48-38(47-34)26-10-15-29(16-11-26)46-37-32-6-4-5-30(31(32)19-20-43-37)25-8-13-28(14-9-25)44-24(2)45-35-22-27(39(3,41)42)12-17-33(35)40;1-5-6-7-10(2)11(3)8-9-12(4)13;2*1-2/h4-22,44-45H,2H2,1,3H3,(H,43,46);5-9H,13H2,1-4H3;2*1-2H3/b;6-5-,10-7+,11-8+,12-9+;;
InChIKeyFXXFGZCOTPTFHR-BLVKCHBRSA-N
MW895.20 g/mol
LogP16.85
Rot. Bonds12

About 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane

1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane (PubChem CID 143050203) has the molecular formula C55H61F3N6S and a molecular weight of 895.20 g/mol. Its IUPAC name is 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane.

Molecular Properties

Compound Name1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane
PubChem CID143050203
Molecular FormulaC55H61F3N6S
Molecular Weight895.20 g/mol
Exact Mass894.46
IUPAC Name1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane
SMILESC/C=C\C=C(C)\C(C)=C\C=C(/C)N.C=C(Nc1ccc(-c2cccc3c(Nc4ccc(-c5nc6ccc(C)cc6s5)cc4)nccc23)cc1)Nc1cc(C(C)(F)F)ccc1F.CC.CC
InChIInChI=1S/C39H30F3N5S.C12H19N.2C2H6/c1-23-7-18-34-36(21-23)48-38(47-34)26-10-15-29(16-11-26)46-37-32-6-4-5-30(31(32)19-20-43-37)25-8-13-28(14-9-25)44-24(2)45-35-22-27(39(3,41)42)12-17-33(35)40;1-5-6-7-10(2)11(3)8-9-12(4)13;2*1-2/h4-22,44-45H,2H2,1,3H3,(H,43,46);5-9H,13H2,1-4H3;2*1-2H3/b;6-5-,10-7+,11-8+,12-9+;;
InChIKeyFXXFGZCOTPTFHR-BLVKCHBRSA-N
XLogP16.85
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.20
LogP ≤ 516.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane?
The IUPAC name of 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane (CID 143050203) is 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane.
What is the SMILES notation for 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane?
The canonical SMILES for 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane is C/C=C\C=C(C)\C(C)=C\C=C(/C)N.C=C(Nc1ccc(-c2cccc3c(Nc4ccc(-c5nc6ccc(C)cc6s5)cc4)nccc23)cc1)Nc1cc(C(C)(F)F)ccc1F.CC.CC.
What is the InChIKey of 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane?
The InChIKey is FXXFGZCOTPTFHR-BLVKCHBRSA-N. The full InChI is InChI=1S/C39H30F3N5S.C12H19N.2C2H6/c1-23-7-18-34-36(21-23)48-38(47-34)26-10-15-29(16-11-26)46-37-32-6-4-5-30(31(32)19-20-43-37)25-8-13-28(14-9-25)44-24(2)45-35-22-27(39(3,41)42)12-17-33(35)40;1-5-6-7-10(2)11(3)8-9-12(4)13;2*1-2/h4-22,44-45H,2H2,1,3H3,(H,43,46);5-9H,13H2,1-4H3;2*1-2H3/b;6-5-,10-7+,11-8+,12-9+;;.
What are the key properties of 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane?
1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane has a molecular weight of 895.20 g/mol, XLogP of 16.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1-N-[4-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]isoquinolin-5-yl]phenyl]ethene-1,1-diamine;(2E,4E,6E,8Z)-5,6-dimethyldeca-2,4,6,8-tetraen-2-amine;ethane is sourced from PubChem (CID 143050203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).