(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C56H50N2O4S2 — CID 58232986

IUPAC(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C56H50N2O4S2/c1-6-7-8-9-14-35-29-40(30-36(33-57)54(59)60)63-52(35)53-50-49(61-27-28-62-50)51(64-53)34-19-21-37(22-20-34)58(38-23-25-43-41-15-10-12-17-45(41)55(2,3)47(43)31-38)39-24-26-44-42-16-11-13-18-46(42)56(4,5)48(44)32-39/h10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3,(H,59,60)/b36-30+
InChIKeyHIPAGUZWFPFKRU-FMIFUCRQSA-N
MW879.16 g/mol
LogP15.11
Rot. Bonds12

About (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58232986) has the molecular formula C56H50N2O4S2 and a molecular weight of 879.16 g/mol. Its IUPAC name is (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID58232986
Molecular FormulaC56H50N2O4S2
Molecular Weight879.16 g/mol
Exact Mass878.32
IUPAC Name(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2
InChIInChI=1S/C56H50N2O4S2/c1-6-7-8-9-14-35-29-40(30-36(33-57)54(59)60)63-52(35)53-50-49(61-27-28-62-50)51(64-53)34-19-21-37(22-20-34)58(38-23-25-43-41-15-10-12-17-45(41)55(2,3)47(43)31-38)39-24-26-44-42-16-11-13-18-46(42)56(4,5)48(44)32-39/h10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3,(H,59,60)/b36-30+
InChIKeyHIPAGUZWFPFKRU-FMIFUCRQSA-N
XLogP15.11
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 515.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 58232986) is (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1sc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c2c1OCCO2.
What is the InChIKey of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is HIPAGUZWFPFKRU-FMIFUCRQSA-N. The full InChI is InChI=1S/C56H50N2O4S2/c1-6-7-8-9-14-35-29-40(30-36(33-57)54(59)60)63-52(35)53-50-49(61-27-28-62-50)51(64-53)34-19-21-37(22-20-34)58(38-23-25-43-41-15-10-12-17-45(41)55(2,3)47(43)31-38)39-24-26-44-42-16-11-13-18-46(42)56(4,5)48(44)32-39/h10-13,15-26,29-32H,6-9,14,27-28H2,1-5H3,(H,59,60)/b36-30+.
What are the key properties of (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 879.16 g/mol, XLogP of 15.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58232986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).