ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine

C50H38N4O4S3 — CID 172976035

IUPACethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine
SMILESC(=C/c1sc(/C=N/N=C2c3ccccc3-c3ccccc32)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C3c4ccccc4-c4ccccc43)c3c2OCCO3)s1.CC
InChIInChI=1S/C48H32N4O4S3.C2H6/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)43(35)51-49-27-41-47-45(53-23-25-55-47)39(58-41)21-19-29-17-18-30(57-29)20-22-40-46-48(56-26-24-54-46)42(59-40)28-50-52-44-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44;1-2/h1-22,27-28H,23-26H2;1-2H3/b21-19+,22-20+,49-27+,50-28+;
InChIKeyJTIVMSABVRDNAM-ZVVIDOGESA-N
MW855.08 g/mol
LogP12.48
Rot. Bonds8

About ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine

ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine (PubChem CID 172976035) has the molecular formula C50H38N4O4S3 and a molecular weight of 855.08 g/mol. Its IUPAC name is ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine.

Molecular Properties

Compound Nameethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine
PubChem CID172976035
Molecular FormulaC50H38N4O4S3
Molecular Weight855.08 g/mol
Exact Mass854.21
IUPAC Nameethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine
SMILESC(=C/c1sc(/C=N/N=C2c3ccccc3-c3ccccc32)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C3c4ccccc4-c4ccccc43)c3c2OCCO3)s1.CC
InChIInChI=1S/C48H32N4O4S3.C2H6/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)43(35)51-49-27-41-47-45(53-23-25-55-47)39(58-41)21-19-29-17-18-30(57-29)20-22-40-46-48(56-26-24-54-46)42(59-40)28-50-52-44-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44;1-2/h1-22,27-28H,23-26H2;1-2H3/b21-19+,22-20+,49-27+,50-28+;
InChIKeyJTIVMSABVRDNAM-ZVVIDOGESA-N
XLogP12.48
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine?
The IUPAC name of ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine (CID 172976035) is ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine.
What is the SMILES notation for ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine?
The canonical SMILES for ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine is C(=C/c1sc(/C=N/N=C2c3ccccc3-c3ccccc32)c2c1OCCO2)\c1ccc(/C=C/c2sc(/C=N/N=C3c4ccccc4-c4ccccc43)c3c2OCCO3)s1.CC.
What is the InChIKey of ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine?
The InChIKey is JTIVMSABVRDNAM-ZVVIDOGESA-N. The full InChI is InChI=1S/C48H32N4O4S3.C2H6/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)43(35)51-49-27-41-47-45(53-23-25-55-47)39(58-41)21-19-29-17-18-30(57-29)20-22-40-46-48(56-26-24-54-46)42(59-40)28-50-52-44-37-15-7-3-11-33(37)34-12-4-8-16-38(34)44;1-2/h1-22,27-28H,23-26H2;1-2H3/b21-19+,22-20+,49-27+,50-28+;.
What are the key properties of ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine?
ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine has a molecular weight of 855.08 g/mol, XLogP of 12.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]fluoren-9-imine is sourced from PubChem (CID 172976035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).