2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione

C86H116O2S4 — CID 134946049

IUPAC2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4c(cc3cc2-c2ccc(CCCCCCCCCCCC)s2)C(=O)c2cc3cc(-c5ccc(CCCCCCCCCCCC)s5)c(-c5ccc(CCCCCCCCCCCC)s5)cc3cc2C4=O)s1
InChIInChI=1S/C86H116O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-69-49-53-81(89-69)73-57-65-61-77-78(62-66(65)58-74(73)82-54-50-70(90-82)46-42-38-34-30-26-22-18-14-10-6-2)86(88)80-64-68-60-76(84-56-52-72(92-84)48-44-40-36-32-28-24-20-16-12-8-4)75(59-67(68)63-79(80)85(77)87)83-55-51-71(91-83)47-43-39-35-31-27-23-19-15-11-7-3/h49-64H,5-48H2,1-4H3
InChIKeyGNFBSHRYRHOAPD-UHFFFAOYSA-N
MW1310.14 g/mol
LogP29.54
Rot. Bonds48

About 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione

2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione (PubChem CID 134946049) has the molecular formula C86H116O2S4 and a molecular weight of 1310.14 g/mol. Its IUPAC name is 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione.

Molecular Properties

Compound Name2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione
PubChem CID134946049
Molecular FormulaC86H116O2S4
Molecular Weight1310.14 g/mol
Exact Mass1308.79
IUPAC Name2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione
SMILESCCCCCCCCCCCCc1ccc(-c2cc3cc4c(cc3cc2-c2ccc(CCCCCCCCCCCC)s2)C(=O)c2cc3cc(-c5ccc(CCCCCCCCCCCC)s5)c(-c5ccc(CCCCCCCCCCCC)s5)cc3cc2C4=O)s1
InChIInChI=1S/C86H116O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-69-49-53-81(89-69)73-57-65-61-77-78(62-66(65)58-74(73)82-54-50-70(90-82)46-42-38-34-30-26-22-18-14-10-6-2)86(88)80-64-68-60-76(84-56-52-72(92-84)48-44-40-36-32-28-24-20-16-12-8-4)75(59-67(68)63-79(80)85(77)87)83-55-51-71(91-83)47-43-39-35-31-27-23-19-15-11-7-3/h49-64H,5-48H2,1-4H3
InChIKeyGNFBSHRYRHOAPD-UHFFFAOYSA-N
XLogP29.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.14
LogP ≤ 529.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione?
The IUPAC name of 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione (CID 134946049) is 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione.
What is the SMILES notation for 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione?
The canonical SMILES for 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione is CCCCCCCCCCCCc1ccc(-c2cc3cc4c(cc3cc2-c2ccc(CCCCCCCCCCCC)s2)C(=O)c2cc3cc(-c5ccc(CCCCCCCCCCCC)s5)c(-c5ccc(CCCCCCCCCCCC)s5)cc3cc2C4=O)s1.
What is the InChIKey of 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione?
The InChIKey is GNFBSHRYRHOAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H116O2S4/c1-5-9-13-17-21-25-29-33-37-41-45-69-49-53-81(89-69)73-57-65-61-77-78(62-66(65)58-74(73)82-54-50-70(90-82)46-42-38-34-30-26-22-18-14-10-6-2)86(88)80-64-68-60-76(84-56-52-72(92-84)48-44-40-36-32-28-24-20-16-12-8-4)75(59-67(68)63-79(80)85(77)87)83-55-51-71(91-83)47-43-39-35-31-27-23-19-15-11-7-3/h49-64H,5-48H2,1-4H3.
What are the key properties of 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione?
2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione has a molecular weight of 1310.14 g/mol, XLogP of 29.54, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione is sourced from PubChem (CID 134946049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).