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

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 Name	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
Molecular Formula	C56H66S8
Molecular Weight	995.68 g/mol
Exact Mass	994.29
IUPAC Name	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
SMILES	CCCCCCc1csc(-c2ccc(-c3ccc(-c4sc(-c5sc(-c6ccc(-c7ccc(-c8sccc8CCCCCC)s7)s6)cc5CCCCCC)cc4CCCCCC)s3)s2)c1
InChI	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
InChIKey	KHODJIJVTISKRA-UHFFFAOYSA-N
XLogP	22.34
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	27
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.68
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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).