2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole

C37H31IS6 — CID 145031010

IUPAC2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole
SMILESCCCCCCCC(C)c1ccc(-c2cc3cc4cc(-c5cc6cc7cc(-c8ccc(I)s8)sc7cc6s5)sc4cc3s2)s1
InChIInChI=1S/C37H31IS6/c1-3-4-5-6-7-8-21(2)26-9-10-27(39-26)33-15-22-13-24-17-35(42-31(24)19-29(22)40-33)36-18-25-14-23-16-34(28-11-12-37(38)44-28)41-30(23)20-32(25)43-36/h9-21H,3-8H2,1-2H3
InChIKeyXXSRXPQLBVCEIO-UHFFFAOYSA-N
MW794.96 g/mol
LogP15.74
Rot. Bonds10

About 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole

2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole (PubChem CID 145031010) has the molecular formula C37H31IS6 and a molecular weight of 794.96 g/mol. Its IUPAC name is 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole.

Molecular Properties

Compound Name2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole
PubChem CID145031010
Molecular FormulaC37H31IS6
Molecular Weight794.96 g/mol
Exact Mass793.98
IUPAC Name2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole
SMILESCCCCCCCC(C)c1ccc(-c2cc3cc4cc(-c5cc6cc7cc(-c8ccc(I)s8)sc7cc6s5)sc4cc3s2)s1
InChIInChI=1S/C37H31IS6/c1-3-4-5-6-7-8-21(2)26-9-10-27(39-26)33-15-22-13-24-17-35(42-31(24)19-29(22)40-33)36-18-25-14-23-16-34(28-11-12-37(38)44-28)41-30(23)20-32(25)43-36/h9-21H,3-8H2,1-2H3
InChIKeyXXSRXPQLBVCEIO-UHFFFAOYSA-N
XLogP15.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.96
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole with MolForge

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Related Compounds

2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
2-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
2-[2,3-diethynyl-4-(5-hexan-2-ylthiophen-2-yl)phenyl]-5-hexan-2-ylthiophene
CID 121318076
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
19-(5-decan-2-ylthiophen-2-yl)-7-(5-nonan-2-ylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723642
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
1-(1-benzothiophen-2-yl)nonan-1-ol
CID 115784008

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole?
The IUPAC name of 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole (CID 145031010) is 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole.
What is the SMILES notation for 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole?
The canonical SMILES for 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole is CCCCCCCC(C)c1ccc(-c2cc3cc4cc(-c5cc6cc7cc(-c8ccc(I)s8)sc7cc6s5)sc4cc3s2)s1.
What is the InChIKey of 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole?
The InChIKey is XXSRXPQLBVCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31IS6/c1-3-4-5-6-7-8-21(2)26-9-10-27(39-26)33-15-22-13-24-17-35(42-31(24)19-29(22)40-33)36-18-25-14-23-16-34(28-11-12-37(38)44-28)41-30(23)20-32(25)43-36/h9-21H,3-8H2,1-2H3.
What are the key properties of 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole?
2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole has a molecular weight of 794.96 g/mol, XLogP of 15.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole is sourced from PubChem (CID 145031010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).