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

C31H34FN3 — CID 145034929

IUPACacetylene;(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
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)CC(=C/C(=C)c1cccnc1)/C(N)=C\C)/c1ccc(F)cc1
InChIInChI=1S/C29H32FN3.C2H2/c1-7-10-28(24-12-14-27(30)15-13-24)22(5)23(6)33-21(4)18-26(29(31)8-2)17-20(3)25-11-9-16-32-19-25;1-2/h7-17,19,33H,1,3-4,18,31H2,2,5-6H3;1-2H/b23-22+,26-17-,28-10+,29-8+;
InChIKeyJVCVTXHQONCEJF-FPLHWCOBSA-N
MW467.63 g/mol
LogP7.33
Rot. Bonds10

About 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

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 (PubChem CID 145034929) has the molecular formula C31H34FN3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;(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
PubChem CID145034929
Molecular FormulaC31H34FN3
Molecular Weight467.63 g/mol
Exact Mass467.27
IUPAC Nameacetylene;(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
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)CC(=C/C(=C)c1cccnc1)/C(N)=C\C)/c1ccc(F)cc1
InChIInChI=1S/C29H32FN3.C2H2/c1-7-10-28(24-12-14-27(30)15-13-24)22(5)23(6)33-21(4)18-26(29(31)8-2)17-20(3)25-11-9-16-32-19-25;1-2/h7-17,19,33H,1,3-4,18,31H2,2,5-6H3;1-2H/b23-22+,26-17-,28-10+,29-8+;
InChIKeyJVCVTXHQONCEJF-FPLHWCOBSA-N
XLogP7.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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N'-methyl-N-[(2E)-penta-2,4-dien-2-yl]pyridine-3-carboximidamide
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(E)-3-(4-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
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(1Z)-3-pyridin-3-ylbuta-1,3-dien-1-amine
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CID 762660
3-[(2E,4E,6E)-7-chloro-4-methoxyocta-2,4,6-trien-3-yl]pyridine
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(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
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3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
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-(4-fluorophenyl)pyridine-3-carboxamide;hydrochloride
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[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C=C/C=C(C(\C)=C(/C)NC(=C)CC(=C/C(=C)c1cccnc1)/C(N)=C\C)/c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JVCVTXHQONCEJF-FPLHWCOBSA-N. The full InChI is InChI=1S/C29H32FN3.C2H2/c1-7-10-28(24-12-14-27(30)15-13-24)22(5)23(6)33-21(4)18-26(29(31)8-2)17-20(3)25-11-9-16-32-19-25;1-2/h7-17,19,33H,1,3-4,18,31H2,2,5-6H3;1-2H/b23-22+,26-17-,28-10+,29-8+;.
What are the key properties of 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?
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 has a molecular weight of 467.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145034929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).