7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C47H50O3S3 — CID 58233017

IUPAC7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1cc(-c2sc(-c3sc(OC)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H50O3S3/c1-4-6-8-12-22-37-31-40(46-42-43(50-29-28-49-42)47(53-46)45-38(23-13-9-7-5-2)32-41(48-3)52-45)51-44(37)36-26-24-33(25-27-36)30-39(34-18-14-10-15-19-34)35-20-16-11-17-21-35/h10-11,14-21,24-27,30-32H,4-9,12-13,22-23,28-29H2,1-3H3
InChIKeyWUMOWUMIOJVVCM-UHFFFAOYSA-N
MW759.12 g/mol
LogP14.49
Rot. Bonds17

About 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 58233017) has the molecular formula C47H50O3S3 and a molecular weight of 759.12 g/mol. Its IUPAC name is 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID58233017
Molecular FormulaC47H50O3S3
Molecular Weight759.12 g/mol
Exact Mass758.29
IUPAC Name7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCc1cc(-c2sc(-c3sc(OC)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H50O3S3/c1-4-6-8-12-22-37-31-40(46-42-43(50-29-28-49-42)47(53-46)45-38(23-13-9-7-5-2)32-41(48-3)52-45)51-44(37)36-26-24-33(25-27-36)30-39(34-18-14-10-15-19-34)35-20-16-11-17-21-35/h10-11,14-21,24-27,30-32H,4-9,12-13,22-23,28-29H2,1-3H3
InChIKeyWUMOWUMIOJVVCM-UHFFFAOYSA-N
XLogP14.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
CID 76710130
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58232997
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 90148125
(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-[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]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 158034721
(Z)-1-[4-[4-dodecyl-5-[3-dodecyl-5-[4-[(Z)-1-hydroxy-3-phenyliminoprop-1-enyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-phenyliminoprop-1-en-1-ol
CID 136694916
3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76710131
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
CID 102383573
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 143793412
(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
CID 129042913
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 58233017) is 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCc1cc(-c2sc(-c3sc(OC)cc3CCCCCC)c3c2OCCO3)sc1-c1ccc(C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is WUMOWUMIOJVVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50O3S3/c1-4-6-8-12-22-37-31-40(46-42-43(50-29-28-49-42)47(53-46)45-38(23-13-9-7-5-2)32-41(48-3)52-45)51-44(37)36-26-24-33(25-27-36)30-39(34-18-14-10-15-19-34)35-20-16-11-17-21-35/h10-11,14-21,24-27,30-32H,4-9,12-13,22-23,28-29H2,1-3H3.
What are the key properties of 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 759.12 g/mol, XLogP of 14.49, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 58233017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).