(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

C56H49N3 — CID 145384082

IUPAC(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
SMILESC=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2ccccc2)c2cc(C(=C)/C=C\C3=C(C)\C(=C\C)\N=C/C/C=C\3)cc(-c3c4ccccc4cc4ccccc34)c2)N=C)cc1
InChIInChI=1S/C56H49N3/c1-7-42(8-2)44-28-30-45(31-29-44)54(57-6)37-55(59-38-41-19-11-10-12-20-41)49-34-48(39(4)26-27-43-21-17-18-32-58-53(9-3)40(43)5)35-50(36-49)56-51-24-15-13-22-46(51)33-47-23-14-16-25-52(47)56/h7-17,19-37H,1,4,6,18,38H2,2-3,5H3/b21-17-,27-26-,42-8+,43-40+,53-9-,54-37-,58-32-,59-55+
InChIKeyQOUIRWACJSIPCP-AZKJPEOCSA-N
MW764.03 g/mol
LogP14.80
Rot. Bonds12

About (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

(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 (PubChem CID 145384082) has the molecular formula C56H49N3 and a molecular weight of 764.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145384082
Molecular FormulaC56H49N3
Molecular Weight764.03 g/mol
Exact Mass763.39
IUPAC Name(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
SMILESC=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2ccccc2)c2cc(C(=C)/C=C\C3=C(C)\C(=C\C)\N=C/C/C=C\3)cc(-c3c4ccccc4cc4ccccc34)c2)N=C)cc1
InChIInChI=1S/C56H49N3/c1-7-42(8-2)44-28-30-45(31-29-44)54(57-6)37-55(59-38-41-19-11-10-12-20-41)49-34-48(39(4)26-27-43-21-17-18-32-58-53(9-3)40(43)5)35-50(36-49)56-51-24-15-13-22-46(51)33-47-23-14-16-25-52(47)56/h7-17,19-37H,1,4,6,18,38H2,2-3,5H3/b21-17-,27-26-,42-8+,43-40+,53-9-,54-37-,58-32-,59-55+
InChIKeyQOUIRWACJSIPCP-AZKJPEOCSA-N
XLogP14.80
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.03
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(Z)-3-(4-benzo[a]anthracen-7-ylphenyl)-3-benzylimino-1-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-1-en-1-amine
CID 145179741
(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
(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
(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
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]anthracene
CID 168994151
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
N-methyl-N-[2-(methylamino)-5-[10-[4-[(Z)-1-(methylideneamino)-3-(3-phenylphenyl)prop-1-enyl]phenyl]anthracen-9-yl]phenyl]hydroxylamine;toluene;yttrium
CID 167485295
(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine
CID 145110030
(Z)-N-[[3-[4-(9,9-dimethylxanthen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]methyl]-N'-methylidene-3-phenyl-1-(3-phenylphenyl)prop-2-ene-1,3-diimine
CID 174266519
ethane;1-[4-[(3E)-5-phenylhexa-1,3,5-trien-3-yl]phenyl]naphthalene
CID 145073064
N'-benzyl-N-[1-(methylideneamino)-2-[2-[(1E)-2-phenanthren-2-ylbuta-1,3-dienyl]-1-benzofuran-3-yl]ethylidene]-4-phenylbenzenecarboximidamide
CID 170423246

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\C)c1ccc(/C(=C/C(=N\Cc2ccccc2)c2cc(C(=C)/C=C\C3=C(C)\C(=C\C)\N=C/C/C=C\3)cc(-c3c4ccccc4cc4ccccc34)c2)N=C)cc1.
What is the InChIKey of (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?
The InChIKey is QOUIRWACJSIPCP-AZKJPEOCSA-N. The full InChI is InChI=1S/C56H49N3/c1-7-42(8-2)44-28-30-45(31-29-44)54(57-6)37-55(59-38-41-19-11-10-12-20-41)49-34-48(39(4)26-27-43-21-17-18-32-58-53(9-3)40(43)5)35-50(36-49)56-51-24-15-13-22-46(51)33-47-23-14-16-25-52(47)56/h7-17,19-37H,1,4,6,18,38H2,2-3,5H3/b21-17-,27-26-,42-8+,43-40+,53-9-,54-37-,58-32-,59-55+.
What are the key properties of (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?
(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 has a molecular weight of 764.03 g/mol, XLogP of 14.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145384082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).