2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene

C44H54S2 — CID 135035881

IUPAC2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5cc(C(C)(C)C)cc2c5c34)s1
InChIInChI=1S/C44H54S2/c1-9-11-13-15-17-33-19-21-39(45-33)35-25-29-23-31(43(3,4)5)24-30-26-36(40-22-20-34(46-40)18-16-14-12-10-2)38-28-32(44(6,7)8)27-37(35)42(38)41(29)30/h19-28H,9-18H2,1-8H3
InChIKeyDOWLGPYAXFDDMR-UHFFFAOYSA-N
MW647.05 g/mol
LogP14.88
Rot. Bonds12

About 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene

2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene (PubChem CID 135035881) has the molecular formula C44H54S2 and a molecular weight of 647.05 g/mol. Its IUPAC name is 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene.

Molecular Properties

Compound Name2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene
PubChem CID135035881
Molecular FormulaC44H54S2
Molecular Weight647.05 g/mol
Exact Mass646.37
IUPAC Name2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene
SMILESCCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5cc(C(C)(C)C)cc2c5c34)s1
InChIInChI=1S/C44H54S2/c1-9-11-13-15-17-33-19-21-39(45-33)35-25-29-23-31(43(3,4)5)24-30-26-36(40-22-20-34(46-40)18-16-14-12-10-2)38-28-32(44(6,7)8)27-37(35)42(38)41(29)30/h19-28H,9-18H2,1-8H3
InChIKeyDOWLGPYAXFDDMR-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.05
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene?
The IUPAC name of 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene (CID 135035881) is 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene.
What is the SMILES notation for 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene?
The canonical SMILES for 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene is CCCCCCc1ccc(-c2cc3cc(C(C)(C)C)cc4cc(-c5ccc(CCCCCC)s5)c5cc(C(C)(C)C)cc2c5c34)s1.
What is the InChIKey of 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene?
The InChIKey is DOWLGPYAXFDDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54S2/c1-9-11-13-15-17-33-19-21-39(45-33)35-25-29-23-31(43(3,4)5)24-30-26-36(40-22-20-34(46-40)18-16-14-12-10-2)38-28-32(44(6,7)8)27-37(35)42(38)41(29)30/h19-28H,9-18H2,1-8H3.
What are the key properties of 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene?
2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene has a molecular weight of 647.05 g/mol, XLogP of 14.88, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene is sourced from PubChem (CID 135035881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).