acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline

C39H47F2N3 — CID 145036586

IUPACacetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)NC(=C)CC(C)(C)C)=C/C)cc(F)c1N)/c1ccccc1F
InChIInChI=1S/C37H45F2N3.C2H2/c1-11-16-32(33-17-14-15-18-34(33)38)26(6)27(7)41-24(4)19-30-20-29(22-35(39)36(30)40)28(12-2)21-31(13-3)42-25(5)23-37(8,9)10;1-2/h11-18,20-22,41-42H,1,3-5,19,23,40H2,2,6-10H3;1-2H/b27-26+,28-12+,31-21+,32-16+;
InChIKeyBYKYFFVKCYXDME-MJZYIZRUSA-N
MW595.82 g/mol
LogP10.02
Rot. Bonds13

About acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline

acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline (PubChem CID 145036586) has the molecular formula C39H47F2N3 and a molecular weight of 595.82 g/mol. Its IUPAC name is acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline.

Molecular Properties

Compound Nameacetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
PubChem CID145036586
Molecular FormulaC39H47F2N3
Molecular Weight595.82 g/mol
Exact Mass595.37
IUPAC Nameacetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)NC(=C)CC(C)(C)C)=C/C)cc(F)c1N)/c1ccccc1F
InChIInChI=1S/C37H45F2N3.C2H2/c1-11-16-32(33-17-14-15-18-34(33)38)26(6)27(7)41-24(4)19-30-20-29(22-35(39)36(30)40)28(12-2)21-31(13-3)42-25(5)23-37(8,9)10;1-2/h11-18,20-22,41-42H,1,3-5,19,23,40H2,2,6-10H3;1-2H/b27-26+,28-12+,31-21+,32-16+;
InChIKeyBYKYFFVKCYXDME-MJZYIZRUSA-N
XLogP10.02
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline with MolForge

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Related Compounds

acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145035834
(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine
CID 166877001
(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine
CID 166877109
5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036755
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
1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene
CID 145265931
(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145251164
acetylene;(4Z,5E)-2-N-[(2E,4Z)-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]-4-(2-pyridin-3-ylprop-2-enylidene)hepta-1,5-diene-2,5-diamine
CID 145034929
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
(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145252595
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
(3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145036793

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The IUPAC name of acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline (CID 145036586) is acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline.
What is the SMILES notation for acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The canonical SMILES for acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline is C#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)NC(=C)CC(C)(C)C)=C/C)cc(F)c1N)/c1ccccc1F.
What is the InChIKey of acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The InChIKey is BYKYFFVKCYXDME-MJZYIZRUSA-N. The full InChI is InChI=1S/C37H45F2N3.C2H2/c1-11-16-32(33-17-14-15-18-34(33)38)26(6)27(7)41-24(4)19-30-20-29(22-35(39)36(30)40)28(12-2)21-31(13-3)42-25(5)23-37(8,9)10;1-2/h11-18,20-22,41-42H,1,3-5,19,23,40H2,2,6-10H3;1-2H/b27-26+,28-12+,31-21+,32-16+;.
What are the key properties of acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline has a molecular weight of 595.82 g/mol, XLogP of 10.02, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline is sourced from PubChem (CID 145036586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).