7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C31H30OS4 — CID 141443741

IUPAC7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCOc1ccc(C2c3cc(-c4cccs4)sc3-c3sc(-c4cccs4)cc32)cc1
InChIInChI=1S/C31H30OS4/c1-2-3-4-5-6-7-16-32-22-14-12-21(13-15-22)29-23-19-27(25-10-8-17-33-25)35-30(23)31-24(29)20-28(36-31)26-11-9-18-34-26/h8-15,17-20,29H,2-7,16H2,1H3
InChIKeyDUEFIMNSSKNCPB-UHFFFAOYSA-N
MW546.85 g/mol
LogP11.17
Rot. Bonds11

About 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 141443741) has the molecular formula C31H30OS4 and a molecular weight of 546.85 g/mol. Its IUPAC name is 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID141443741
Molecular FormulaC31H30OS4
Molecular Weight546.85 g/mol
Exact Mass546.12
IUPAC Name7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCCCOc1ccc(C2c3cc(-c4cccs4)sc3-c3sc(-c4cccs4)cc32)cc1
InChIInChI=1S/C31H30OS4/c1-2-3-4-5-6-7-16-32-22-14-12-21(13-15-22)29-23-19-27(25-10-8-17-33-25)35-30(23)31-24(29)20-28(36-31)26-11-9-18-34-26/h8-15,17-20,29H,2-7,16H2,1H3
InChIKeyDUEFIMNSSKNCPB-UHFFFAOYSA-N
XLogP11.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 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

4-hexoxy-N-(thiophen-2-ylmethyl)aniline
CID 54798776
(5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25355367
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099
5,10-bis[bis(4-hexoxyphenyl)methyl]-3,8-difluoro-2,7-bis(3-hexyl-5-thiophen-2-ylthiophen-2-yl)indolo[3,2-b]indole
CID 163404660
1,4-dipentoxybenzene
CID 18314717
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
3-[6-(4-methoxyphenoxy)hexyl]-2-thiophen-2-ylthiophene
CID 86247160
2,2,4,4,6,6-hexakis(4-dodecoxyphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 101164150

Frequently Asked Questions

What is the IUPAC name of 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 141443741) is 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCCCOc1ccc(C2c3cc(-c4cccs4)sc3-c3sc(-c4cccs4)cc32)cc1.
What is the InChIKey of 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is DUEFIMNSSKNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30OS4/c1-2-3-4-5-6-7-16-32-22-14-12-21(13-15-22)29-23-19-27(25-10-8-17-33-25)35-30(23)31-24(29)20-28(36-31)26-11-9-18-34-26/h8-15,17-20,29H,2-7,16H2,1H3.
What are the key properties of 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 546.85 g/mol, XLogP of 11.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 141443741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).