acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane

C36H47FN6 — CID 145036430

IUPACacetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
SMILESC#C.C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(Cc2cc(C(/C=C(/N)C=C)=C/C)ccc2N)[nH]c1C.CC
InChIInChI=1S/C32H39FN6.C2H6.C2H2/c1-7-10-29(24-16-26(33)20-28(18-24)36-13-14-39(5)6)32-21(4)37-31(38-32)19-25-15-23(11-12-30(25)35)22(8-2)17-27(34)9-3;2*1-2/h7-12,15-18,20,36H,1,3,13-14,19,34-35H2,2,4-6H3,(H,37,38);1-2H3;1-2H/b22-8+,27-17+,29-10-;;
InChIKeyUFCAZLPUCVCNCR-IJUPCANRSA-N
MW582.81 g/mol
LogP7.33
Rot. Bonds12

About acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane

acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane (PubChem CID 145036430) has the molecular formula C36H47FN6 and a molecular weight of 582.81 g/mol. Its IUPAC name is acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane.

Molecular Properties

Compound Nameacetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
PubChem CID145036430
Molecular FormulaC36H47FN6
Molecular Weight582.81 g/mol
Exact Mass582.38
IUPAC Nameacetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
SMILESC#C.C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(Cc2cc(C(/C=C(/N)C=C)=C/C)ccc2N)[nH]c1C.CC
InChIInChI=1S/C32H39FN6.C2H6.C2H2/c1-7-10-29(24-16-26(33)20-28(18-24)36-13-14-39(5)6)32-21(4)37-31(38-32)19-25-15-23(11-12-30(25)35)22(8-2)17-27(34)9-3;2*1-2/h7-12,15-18,20,36H,1,3,13-14,19,34-35H2,2,4-6H3,(H,37,38);1-2H3;1-2H/b22-8+,27-17+,29-10-;;
InChIKeyUFCAZLPUCVCNCR-IJUPCANRSA-N
XLogP7.33
TPSA95.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036575
N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145038386
N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251606
2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
CID 145037071
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145038411
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145246863
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145253113
N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137034159
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145254363
N-[3-[(1Z)-1-[5-[2-amino-3-fluoro-5-[5-(3-methylbut-1-en-2-ylamino)-3-pyridinyl]benzenecarboximidoyl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
CID 145037138
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087892

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?
The IUPAC name of acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane (CID 145036430) is acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane.
What is the SMILES notation for acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?
The canonical SMILES for acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane is C#C.C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(Cc2cc(C(/C=C(/N)C=C)=C/C)ccc2N)[nH]c1C.CC.
What is the InChIKey of acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?
The InChIKey is UFCAZLPUCVCNCR-IJUPCANRSA-N. The full InChI is InChI=1S/C32H39FN6.C2H6.C2H2/c1-7-10-29(24-16-26(33)20-28(18-24)36-13-14-39(5)6)32-21(4)37-31(38-32)19-25-15-23(11-12-30(25)35)22(8-2)17-27(34)9-3;2*1-2/h7-12,15-18,20,36H,1,3,13-14,19,34-35H2,2,4-6H3,(H,37,38);1-2H3;1-2H/b22-8+,27-17+,29-10-;;.
What are the key properties of acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane?
acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane has a molecular weight of 582.81 g/mol, XLogP of 7.33, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane is sourced from PubChem (CID 145036430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).