4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C36H36S7 — CID 86020599

IUPAC4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4sc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)sc5c4s3)s2)s1
InChIInChI=1S/C36H36S7/c1-3-5-7-9-11-23-13-15-25(37-23)27-17-19-29(39-27)31-21-33-35(42-31)36-34(41-33)22-32(43-36)30-20-18-28(40-30)26-16-14-24(38-26)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyWRDLMUIMEWXPBB-UHFFFAOYSA-N
MW693.15 g/mol
LogP15.34
Rot. Bonds14

About 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 86020599) has the molecular formula C36H36S7 and a molecular weight of 693.15 g/mol. Its IUPAC name is 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID86020599
Molecular FormulaC36H36S7
Molecular Weight693.15 g/mol
Exact Mass692.09
IUPAC Name4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4sc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)sc5c4s3)s2)s1
InChIInChI=1S/C36H36S7/c1-3-5-7-9-11-23-13-15-25(37-23)27-17-19-29(39-27)31-21-33-35(42-31)36-34(41-33)22-32(43-36)30-20-18-28(40-30)26-16-14-24(38-26)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3
InChIKeyWRDLMUIMEWXPBB-UHFFFAOYSA-N
XLogP15.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 86020599) is 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCc1ccc(-c2ccc(-c3cc4sc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)sc5c4s3)s2)s1.
What is the InChIKey of 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is WRDLMUIMEWXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36S7/c1-3-5-7-9-11-23-13-15-25(37-23)27-17-19-29(39-27)31-21-33-35(42-31)36-34(41-33)22-32(43-36)30-20-18-28(40-30)26-16-14-24(38-26)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3.
What are the key properties of 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 693.15 g/mol, XLogP of 15.34, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 86020599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).