2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene

C42H42S4 — CID 22245424

IUPAC2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4cc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)ccc5cc4c3)s2)s1
InChIInChI=1S/C42H42S4/c1-3-5-7-9-11-35-17-19-39(43-35)41-23-21-37(45-41)31-15-13-29-26-34-28-32(16-14-30(34)25-33(29)27-31)38-22-24-42(46-38)40-20-18-36(44-40)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyTURPFGLACZDPNO-UHFFFAOYSA-N
MW675.07 g/mol
LogP15.15
Rot. Bonds14

About 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene

2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene (PubChem CID 22245424) has the molecular formula C42H42S4 and a molecular weight of 675.07 g/mol. Its IUPAC name is 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene
PubChem CID22245424
Molecular FormulaC42H42S4
Molecular Weight675.07 g/mol
Exact Mass674.22
IUPAC Name2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc4cc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)ccc5cc4c3)s2)s1
InChIInChI=1S/C42H42S4/c1-3-5-7-9-11-35-17-19-39(43-35)41-23-21-37(45-41)31-15-13-29-26-34-28-32(16-14-30(34)25-33(29)27-31)38-22-24-42(46-38)40-20-18-36(44-40)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyTURPFGLACZDPNO-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.07
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene?
The IUPAC name of 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene (CID 22245424) is 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene?
The canonical SMILES for 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene is CCCCCCc1ccc(-c2ccc(-c3ccc4cc5cc(-c6ccc(-c7ccc(CCCCCC)s7)s6)ccc5cc4c3)s2)s1.
What is the InChIKey of 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene?
The InChIKey is TURPFGLACZDPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42S4/c1-3-5-7-9-11-35-17-19-39(43-35)41-23-21-37(45-41)31-15-13-29-26-34-28-32(16-14-30(34)25-33(29)27-31)38-22-24-42(46-38)40-20-18-36(44-40)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3.
What are the key properties of 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene?
2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 675.07 g/mol, XLogP of 15.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[5-[6-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]anthracen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 22245424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).