[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate

C54H50N2O6S4 — CID 58232977

IUPAC[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(/C#N)OC=O)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C54H50N2O6S4/c1-3-5-7-9-15-35-29-44(64-50(35)34-21-23-37(24-22-34)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)51-36(16-10-8-6-4-2)30-45(65-51)52-48-49(61-28-27-60-48)54(66-52)53-47-46(58-25-26-59-47)43(63-53)31-38(32-55)62-33-57/h11-14,17-24,29-31,33H,3-10,15-16,25-28H2,1-2H3/b38-31-
InChIKeyMZZNTTLIKUTJLT-NXKIGICWSA-N
MW951.27 g/mol
LogP15.52
Rot. Bonds18

About [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate

[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate (PubChem CID 58232977) has the molecular formula C54H50N2O6S4 and a molecular weight of 951.27 g/mol. Its IUPAC name is [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate.

Molecular Properties

Compound Name[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate
PubChem CID58232977
Molecular FormulaC54H50N2O6S4
Molecular Weight951.27 g/mol
Exact Mass950.26
IUPAC Name[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate
SMILESCCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(/C#N)OC=O)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C54H50N2O6S4/c1-3-5-7-9-15-35-29-44(64-50(35)34-21-23-37(24-22-34)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)51-36(16-10-8-6-4-2)30-45(65-51)52-48-49(61-28-27-60-48)54(66-52)53-47-46(58-25-26-59-47)43(63-53)31-38(32-55)62-33-57/h11-14,17-24,29-31,33H,3-10,15-16,25-28H2,1-2H3/b38-31-
InChIKeyMZZNTTLIKUTJLT-NXKIGICWSA-N
XLogP15.52
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.27
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate?
The IUPAC name of [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate (CID 58232977) is [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate.
What is the SMILES notation for [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate?
The canonical SMILES for [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate is CCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(/C#N)OC=O)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)sc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate?
The InChIKey is MZZNTTLIKUTJLT-NXKIGICWSA-N. The full InChI is InChI=1S/C54H50N2O6S4/c1-3-5-7-9-15-35-29-44(64-50(35)34-21-23-37(24-22-34)56-41-19-13-11-17-39(41)40-18-12-14-20-42(40)56)51-36(16-10-8-6-4-2)30-45(65-51)52-48-49(61-28-27-60-48)54(66-52)53-47-46(58-25-26-59-47)43(63-53)31-38(32-55)62-33-57/h11-14,17-24,29-31,33H,3-10,15-16,25-28H2,1-2H3/b38-31-.
What are the key properties of [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate?
[(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate has a molecular weight of 951.27 g/mol, XLogP of 15.52, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[5-[7-[5-[5-(4-carbazol-9-ylphenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-1-cyanoethenyl] formate is sourced from PubChem (CID 58232977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).