(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine

C62H44N6O4S2 — CID 58596549

IUPAC(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine
SMILESC(=C/c1sc(/C=N/N=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2OCCO3)cc1
InChIInChI=1S/C62H44N6O4S2/c1-5-13-51-47(9-1)48-10-2-6-14-52(48)67(51)45-27-21-43(22-28-45)37-63-65-39-57-61-59(69-33-35-71-61)55(73-57)31-25-41-17-19-42(20-18-41)26-32-56-60-62(72-36-34-70-60)58(74-56)40-66-64-38-44-23-29-46(30-24-44)68-53-15-7-3-11-49(53)50-12-4-8-16-54(50)68/h1-32,37-40H,33-36H2/b31-25+,32-26+,63-37+,64-38+,65-39+,66-40+
InChIKeyXONDBZZQSJPVDA-UFAVRZQNSA-N
MW1001.21 g/mol
LogP14.79
Rot. Bonds12

About (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine

(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine (PubChem CID 58596549) has the molecular formula C62H44N6O4S2 and a molecular weight of 1001.21 g/mol. Its IUPAC name is (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine.

Molecular Properties

Compound Name(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine
PubChem CID58596549
Molecular FormulaC62H44N6O4S2
Molecular Weight1001.21 g/mol
Exact Mass1000.29
IUPAC Name(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine
SMILESC(=C/c1sc(/C=N/N=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2OCCO3)cc1
InChIInChI=1S/C62H44N6O4S2/c1-5-13-51-47(9-1)48-10-2-6-14-52(48)67(51)45-27-21-43(22-28-45)37-63-65-39-57-61-59(69-33-35-71-61)55(73-57)31-25-41-17-19-42(20-18-41)26-32-56-60-62(72-36-34-70-60)58(74-56)40-66-64-38-44-23-29-46(30-24-44)68-53-15-7-3-11-49(53)50-12-4-8-16-54(50)68/h1-32,37-40H,33-36H2/b31-25+,32-26+,63-37+,64-38+,65-39+,66-40+
InChIKeyXONDBZZQSJPVDA-UFAVRZQNSA-N
XLogP14.79
TPSA96.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine?
The IUPAC name of (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine (CID 58596549) is (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine.
What is the SMILES notation for (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine?
The canonical SMILES for (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine is C(=C/c1sc(/C=N/N=C/c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2OCCO3)cc1.
What is the InChIKey of (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine?
The InChIKey is XONDBZZQSJPVDA-UFAVRZQNSA-N. The full InChI is InChI=1S/C62H44N6O4S2/c1-5-13-51-47(9-1)48-10-2-6-14-52(48)67(51)45-27-21-43(22-28-45)37-63-65-39-57-61-59(69-33-35-71-61)55(73-57)31-25-41-17-19-42(20-18-41)26-32-56-60-62(72-36-34-70-60)58(74-56)40-66-64-38-44-23-29-46(30-24-44)68-53-15-7-3-11-49(53)50-12-4-8-16-54(50)68/h1-32,37-40H,33-36H2/b31-25+,32-26+,63-37+,64-38+,65-39+,66-40+.
What are the key properties of (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine?
(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine has a molecular weight of 1001.21 g/mol, XLogP of 14.79, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[4-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine is sourced from PubChem (CID 58596549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).