(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene

C48H46N2 — CID 145302581

IUPAC(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene
SMILESC=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2cccc(-c3cccc4ccccc34)c2)c2ccc(/C(C=C)=C/C=C\C)cc2)N=C)cc1.C=CC
InChIInChI=1S/C45H40N2.C3H6/c1-6-10-16-35(9-4)37-24-28-40(29-25-37)45(31-44(46-5)39-26-22-36(23-27-39)34(7-2)8-3)47-32-33-15-13-19-41(30-33)43-21-14-18-38-17-11-12-20-42(38)43;1-3-2/h6-31H,2,4-5,32H2,1,3H3;3H,1H2,2H3/b10-6-,34-8+,35-16+,44-31-,47-45+;
InChIKeyHTVJKWYTUFAWDD-KLYFMKOJSA-N
MW650.91 g/mol
LogP13.16
Rot. Bonds12

About (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene

(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene (PubChem CID 145302581) has the molecular formula C48H46N2 and a molecular weight of 650.91 g/mol. Its IUPAC name is (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene.

Molecular Properties

Compound Name(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene
PubChem CID145302581
Molecular FormulaC48H46N2
Molecular Weight650.91 g/mol
Exact Mass650.37
IUPAC Name(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene
SMILESC=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2cccc(-c3cccc4ccccc34)c2)c2ccc(/C(C=C)=C/C=C\C)cc2)N=C)cc1.C=CC
InChIInChI=1S/C45H40N2.C3H6/c1-6-10-16-35(9-4)37-24-28-40(29-25-37)45(31-44(46-5)39-26-22-36(23-27-39)34(7-2)8-3)47-32-33-15-13-19-41(30-33)43-21-14-18-38-17-11-12-20-42(38)43;1-3-2/h6-31H,2,4-5,32H2,1,3H3;3H,1H2,2H3/b10-6-,34-8+,35-16+,44-31-,47-45+;
InChIKeyHTVJKWYTUFAWDD-KLYFMKOJSA-N
XLogP13.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene with MolForge

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Related Compounds

(Z)-N'-methylidene-N-[[3-[6-methyl-7-[(Z)-prop-1-enyl]naphthalen-1-yl]-5-[3-[(2E)-penta-2,4-dien-2-yl]phenyl]phenyl]methyl]-1,3-diphenylprop-2-ene-1,3-diimine
CID 144650341
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
N'-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-phenylphenyl]methyl]-N-methylidenebenzenecarboximidamide
CID 145237297
(Z)-N-[[3-([1]benzothiolo[3,2-c]quinolin-6-yl)phenyl]methyl]-N'-methylidene-1-phenyl-3-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 170119088
(Z)-1-[3-anthracen-9-yl-5-[(3Z)-4-[(4Z,6E,8Z)-8-ethylidene-7-methyl-3H-azocin-6-yl]buta-1,3-dien-2-yl]phenyl]-N-benzyl-N'-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine
CID 145384082
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
N-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-2'-amine
CID 145276633
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]pyrene
CID 144806168
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
(Z)-N-benzyl-N'-methylidene-1-(3-phenylphenyl)-3-[4-[2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]propan-2-yl]phenyl]prop-2-ene-1,3-diimine
CID 145073369

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene?
The IUPAC name of (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene (CID 145302581) is (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene.
What is the SMILES notation for (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene?
The canonical SMILES for (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene is C=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2cccc(-c3cccc4ccccc34)c2)c2ccc(/C(C=C)=C/C=C\C)cc2)N=C)cc1.C=CC.
What is the InChIKey of (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene?
The InChIKey is HTVJKWYTUFAWDD-KLYFMKOJSA-N. The full InChI is InChI=1S/C45H40N2.C3H6/c1-6-10-16-35(9-4)37-24-28-40(29-25-37)45(31-44(46-5)39-26-22-36(23-27-39)34(7-2)8-3)47-32-33-15-13-19-41(30-33)43-21-14-18-38-17-11-12-20-42(38)43;1-3-2/h6-31H,2,4-5,32H2,1,3H3;3H,1H2,2H3/b10-6-,34-8+,35-16+,44-31-,47-45+;.
What are the key properties of (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene?
(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene has a molecular weight of 650.91 g/mol, XLogP of 13.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene is sourced from PubChem (CID 145302581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).