(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine

C52H46N2 — CID 144806331

IUPAC(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine
SMILESC=C/C=C1\Cc2cccc3c(-c4cc(C/N=C(C(\C)=C(/N=C)c5ccccc5C)/c5ccccc5)cc(-c5ccc(/C(C)=C/C=C\C)cc5)c4)ccc1c23
InChIInChI=1S/C52H46N2/c1-7-9-17-35(3)39-24-26-40(27-25-39)44-30-38(31-45(33-44)47-28-29-48-42(16-8-2)32-43-21-15-23-49(47)50(43)48)34-54-51(41-19-11-10-12-20-41)37(5)52(53-6)46-22-14-13-18-36(46)4/h7-31,33H,2,6,32,34H2,1,3-5H3/b9-7-,35-17+,42-16+,52-37-,54-51+
InChIKeyWFUXZWBCCLGCRV-GPGUNEBESA-N
MW698.95 g/mol
LogP13.71
Rot. Bonds11

About (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine

(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine (PubChem CID 144806331) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

Compound Name(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine
PubChem CID144806331
Molecular FormulaC52H46N2
Molecular Weight698.95 g/mol
Exact Mass698.37
IUPAC Name(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine
SMILESC=C/C=C1\Cc2cccc3c(-c4cc(C/N=C(C(\C)=C(/N=C)c5ccccc5C)/c5ccccc5)cc(-c5ccc(/C(C)=C/C=C\C)cc5)c4)ccc1c23
InChIInChI=1S/C52H46N2/c1-7-9-17-35(3)39-24-26-40(27-25-39)44-30-38(31-45(33-44)47-28-29-48-42(16-8-2)32-43-21-15-23-49(47)50(43)48)34-54-51(41-19-11-10-12-20-41)37(5)52(53-6)46-22-14-13-18-36(46)4/h7-31,33H,2,6,32,34H2,1,3-5H3/b9-7-,35-17+,42-16+,52-37-,54-51+
InChIKeyWFUXZWBCCLGCRV-GPGUNEBESA-N
XLogP13.71
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine?
The IUPAC name of (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine (CID 144806331) is (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine.
What is the SMILES notation for (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine?
The canonical SMILES for (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine is C=C/C=C1\Cc2cccc3c(-c4cc(C/N=C(C(\C)=C(/N=C)c5ccccc5C)/c5ccccc5)cc(-c5ccc(/C(C)=C/C=C\C)cc5)c4)ccc1c23.
What is the InChIKey of (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine?
The InChIKey is WFUXZWBCCLGCRV-GPGUNEBESA-N. The full InChI is InChI=1S/C52H46N2/c1-7-9-17-35(3)39-24-26-40(27-25-39)44-30-38(31-45(33-44)47-28-29-48-42(16-8-2)32-43-21-15-23-49(47)50(43)48)34-54-51(41-19-11-10-12-20-41)37(5)52(53-6)46-22-14-13-18-36(46)4/h7-31,33H,2,6,32,34H2,1,3-5H3/b9-7-,35-17+,42-16+,52-37-,54-51+.
What are the key properties of (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine?
(Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 698.95 g/mol, XLogP of 13.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[3-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-5-[(2E)-2-prop-2-enylidene-1H-acenaphthylen-5-yl]phenyl]methyl]-2-methyl-N'-methylidene-3-(2-methylphenyl)-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 144806331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).