(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine

C55H49N3 — CID 174061063

IUPAC(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C(/C=C(\N=C\C(C=C)=C\C=C\C1=C\N=C/CC/C=C\C(C)=C1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1)C(=C)c1ccccc1C1=C(C)CCC=C1
InChIInChI=1S/C55H49N3/c1-5-42(20-17-21-43-34-39(2)18-7-6-16-33-57-37-43)38-58-55(36-54(56)41(4)48-24-12-13-26-50(48)47-23-10-8-19-40(47)3)45-31-29-44(30-32-45)53-35-46-22-9-11-25-49(46)51-27-14-15-28-52(51)53/h5,7,9-15,17-18,20-38,56H,1,4,6,8,16,19H2,2-3H3/b18-7-,21-17+,39-34?,42-20+,43-37-,55-36-,56-54-,57-33-,58-38+
InChIKeyMEJQYYQUXMLTOM-QUYYABSYSA-N
MW752.02 g/mol
LogP14.85
Rot. Bonds11

About (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine

(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine (PubChem CID 174061063) has the molecular formula C55H49N3 and a molecular weight of 752.02 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine
PubChem CID174061063
Molecular FormulaC55H49N3
Molecular Weight752.02 g/mol
Exact Mass751.39
IUPAC Name(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C(/C=C(\N=C\C(C=C)=C\C=C\C1=C\N=C/CC/C=C\C(C)=C1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1)C(=C)c1ccccc1C1=C(C)CCC=C1
InChIInChI=1S/C55H49N3/c1-5-42(20-17-21-43-34-39(2)18-7-6-16-33-57-37-43)38-58-55(36-54(56)41(4)48-24-12-13-26-50(48)47-23-10-8-19-40(47)3)45-31-29-44(30-32-45)53-35-46-22-9-11-25-49(46)51-27-14-15-28-52(51)53/h5,7,9-15,17-18,20-38,56H,1,4,6,8,16,19H2,2-3H3/b18-7-,21-17+,39-34?,42-20+,43-37-,55-36-,56-54-,57-33-,58-38+
InChIKeyMEJQYYQUXMLTOM-QUYYABSYSA-N
XLogP14.85
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 514.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine with MolForge

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Related Compounds

1-(4-phenanthren-9-ylphenyl)ethanimine
CID 163584495
2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 167007593
(Z)-3-[3-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]phenyl]-1-naphthalen-1-yl-3-(3-naphthalen-1-ylphenyl)prop-2-en-1-imine
CID 144746179
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
9-[3-[(1Z)-1-[3-[(2E,4E)-5-cyclohexa-1,3-dien-1-yl-3-phenylhexa-2,4-dienyl]phenyl]-3-(5,6-dihydrophenanthren-9-yl)buta-1,3-dienyl]-4-methylphenyl]phenanthrene;ethane
CID 144746019
3-[3-ethenyl-1-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]indol-5-yl]-9-(9H-fluoren-3-yl)carbazole
CID 144619407
3-[9-[4-[3-ethenyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 170180574
1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane
CID 143424070
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
1-[1-[2-[(E)-1-[N-(5,6-dihydrophenanthren-9-yl)-4-methylanilino]prop-1-enyl]phenyl]ethenyl]-4-(4-methyl-N-phenanthren-9-ylanilino)naphthalen-2-ol
CID 144658794
3-[9-[4-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170005481
ethane;1-[2-(5-methylcyclohepta-1,3-dien-1-yl)-4-phenyl-1,2-dihydropyrimidin-6-yl]-2-[(1E)-2-[2-(4-tetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2(7),3,5,8,10,12,18-octaenyl)phenyl]buta-1,3-dienyl]indole;propane
CID 145322178

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine (CID 174061063) is (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine is [H]/N=C(/C=C(\N=C\C(C=C)=C\C=C\C1=C\N=C/CC/C=C\C(C)=C1)c1ccc(-c2cc3ccccc3c3ccccc23)cc1)C(=C)c1ccccc1C1=C(C)CCC=C1.
What is the InChIKey of (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine?
The InChIKey is MEJQYYQUXMLTOM-QUYYABSYSA-N. The full InChI is InChI=1S/C55H49N3/c1-5-42(20-17-21-43-34-39(2)18-7-6-16-33-57-37-43)38-58-55(36-54(56)41(4)48-24-12-13-26-50(48)47-23-10-8-19-40(47)3)45-31-29-44(30-32-45)53-35-46-22-9-11-25-49(46)51-27-14-15-28-52(51)53/h5,7,9-15,17-18,20-38,56H,1,4,6,8,16,19H2,2-3H3/b18-7-,21-17+,39-34?,42-20+,43-37-,55-36-,56-54-,57-33-,58-38+.
What are the key properties of (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine?
(2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine has a molecular weight of 752.02 g/mol, XLogP of 14.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-N-[(1Z)-3-imino-4-[2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]-1-(4-phenanthren-9-ylphenyl)penta-1,4-dienyl]-5-[(5Z,9Z)-7-methyl-3,4-dihydroazecin-9-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 174061063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).