3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

C56H66S8 — CID 59515123

IUPAC3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCc1csc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)cc5CCCCCC)cc4CCCCCC)s3)s2)c1
InChIInChI=1S/C56H66S8/c1-5-9-13-17-21-39-35-51(58-38-39)47-27-25-43(59-47)46-30-32-50(62-46)55-42(24-20-16-12-8-4)37-53(64-55)56-41(23-19-15-11-7-3)36-52(63-56)48-28-26-44(60-48)45-29-31-49(61-45)54-40(33-34-57-54)22-18-14-10-6-2/h25-38H,5-24H2,1-4H3
InChIKeyKHODJIJVTISKRA-UHFFFAOYSA-N
MW995.68 g/mol
LogP22.34
Rot. Bonds27

About 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene

3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 59515123) has the molecular formula C56H66S8 and a molecular weight of 995.68 g/mol. Its IUPAC name is 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
PubChem CID59515123
Molecular FormulaC56H66S8
Molecular Weight995.68 g/mol
Exact Mass994.29
IUPAC Name3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCc1csc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)cc5CCCCCC)cc4CCCCCC)s3)s2)c1
InChIInChI=1S/C56H66S8/c1-5-9-13-17-21-39-35-51(58-38-39)47-27-25-43(59-47)46-30-32-50(62-46)55-42(24-20-16-12-8-4)37-53(64-55)56-41(23-19-15-11-7-3)36-52(63-56)48-28-26-44(60-48)45-29-31-49(61-45)54-40(33-34-57-54)22-18-14-10-6-2/h25-38H,5-24H2,1-4H3
InChIKeyKHODJIJVTISKRA-UHFFFAOYSA-N
XLogP22.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.68
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The IUPAC name of 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene (CID 59515123) is 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene.
What is the SMILES notation for 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The canonical SMILES for 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCc1csc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)cc5CCCCCC)cc4CCCCCC)s3)s2)c1.
What is the InChIKey of 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
The InChIKey is KHODJIJVTISKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66S8/c1-5-9-13-17-21-39-35-51(58-38-39)47-27-25-43(59-47)46-30-32-50(62-46)55-42(24-20-16-12-8-4)37-53(64-55)56-41(23-19-15-11-7-3)36-52(63-56)48-28-26-44(60-48)45-29-31-49(61-45)54-40(33-34-57-54)22-18-14-10-6-2/h25-38H,5-24H2,1-4H3.
What are the key properties of 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene?
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 995.68 g/mol, XLogP of 22.34, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 59515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).