(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

C68H61N3O4S3 — CID 58232957

IUPAC(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(/C#N)C(=O)O)c4c3OCCO4)cc2CCCCCC)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C68H61N3O4S3/c1-3-5-7-11-25-50-41-61(66-51(26-12-8-6-4-2)42-62(78-66)67-64-63(74-35-36-75-64)60(76-67)43-53(45-69)68(72)73)77-65(50)52-39-58(70(54-27-13-9-14-28-54)56-33-31-46-21-17-19-23-48(46)37-56)44-59(40-52)71(55-29-15-10-16-30-55)57-34-32-47-22-18-20-24-49(47)38-57/h9-10,13-24,27-34,37-44H,3-8,11-12,25-26,35-36H2,1-2H3,(H,72,73)/b53-43-
InChIKeyJKFORQUJEHMNTE-JLNUCMLQSA-N
MW1080.45 g/mol
LogP20.13
Rot. Bonds21

About (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (PubChem CID 58232957) has the molecular formula C68H61N3O4S3 and a molecular weight of 1080.45 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
PubChem CID58232957
Molecular FormulaC68H61N3O4S3
Molecular Weight1080.45 g/mol
Exact Mass1079.38
IUPAC Name(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(/C#N)C(=O)O)c4c3OCCO4)cc2CCCCCC)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1
InChIInChI=1S/C68H61N3O4S3/c1-3-5-7-11-25-50-41-61(66-51(26-12-8-6-4-2)42-62(78-66)67-64-63(74-35-36-75-64)60(76-67)43-53(45-69)68(72)73)77-65(50)52-39-58(70(54-27-13-9-14-28-54)56-33-31-46-21-17-19-23-48(46)37-56)44-59(40-52)71(55-29-15-10-16-30-55)57-34-32-47-22-18-20-24-49(47)38-57/h9-10,13-24,27-34,37-44H,3-8,11-12,25-26,35-36H2,1-2H3,(H,72,73)/b53-43-
InChIKeyJKFORQUJEHMNTE-JLNUCMLQSA-N
XLogP20.13
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.45
LogP ≤ 520.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid (CID 58232957) is (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(-c2sc(-c3sc(/C=C(/C#N)C(=O)O)c4c3OCCO4)cc2CCCCCC)sc1-c1cc(N(c2ccccc2)c2ccc3ccccc3c2)cc(N(c2ccccc2)c2ccc3ccccc3c2)c1.
What is the InChIKey of (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is JKFORQUJEHMNTE-JLNUCMLQSA-N. The full InChI is InChI=1S/C68H61N3O4S3/c1-3-5-7-11-25-50-41-61(66-51(26-12-8-6-4-2)42-62(78-66)67-64-63(74-35-36-75-64)60(76-67)43-53(45-69)68(72)73)77-65(50)52-39-58(70(54-27-13-9-14-28-54)56-33-31-46-21-17-19-23-48(46)37-56)44-59(40-52)71(55-29-15-10-16-30-55)57-34-32-47-22-18-20-24-49(47)38-57/h9-10,13-24,27-34,37-44H,3-8,11-12,25-26,35-36H2,1-2H3,(H,72,73)/b53-43-.
What are the key properties of (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1080.45 g/mol, XLogP of 20.13, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[5-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 58232957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).