1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione

C64H72O2S2 — CID 175687111

IUPAC1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione
SMILESCCCCCCCCCCCCc1cc(-c2cccc3c2C(=O)c2cccc(-c4cc(CCCCCCCCCCCC)sc4C4=Cc5ccccc5C4)c2C3=O)c(C2=Cc3ccccc3C2)s1
InChIInChI=1S/C64H72O2S2/c1-3-5-7-9-11-13-15-17-19-21-33-51-43-57(63(67-51)49-39-45-29-23-24-30-46(45)40-49)53-35-27-37-55-59(53)61(65)56-38-28-36-54(60(56)62(55)66)58-44-52(34-22-20-18-16-14-12-10-8-6-4-2)68-64(58)50-41-47-31-25-26-32-48(47)42-50/h23-32,35-39,41,43-44H,3-22,33-34,40,42H2,1-2H3
InChIKeyYAXUESVPBCTXFZ-UHFFFAOYSA-N
MW937.41 g/mol
LogP19.04
Rot. Bonds26

About 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione

1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione (PubChem CID 175687111) has the molecular formula C64H72O2S2 and a molecular weight of 937.41 g/mol. Its IUPAC name is 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione
PubChem CID175687111
Molecular FormulaC64H72O2S2
Molecular Weight937.41 g/mol
Exact Mass936.50
IUPAC Name1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione
SMILESCCCCCCCCCCCCc1cc(-c2cccc3c2C(=O)c2cccc(-c4cc(CCCCCCCCCCCC)sc4C4=Cc5ccccc5C4)c2C3=O)c(C2=Cc3ccccc3C2)s1
InChIInChI=1S/C64H72O2S2/c1-3-5-7-9-11-13-15-17-19-21-33-51-43-57(63(67-51)49-39-45-29-23-24-30-46(45)40-49)53-35-27-37-55-59(53)61(65)56-38-28-36-54(60(56)62(55)66)58-44-52(34-22-20-18-16-14-12-10-8-6-4-2)68-64(58)50-41-47-31-25-26-32-48(47)42-50/h23-32,35-39,41,43-44H,3-22,33-34,40,42H2,1-2H3
InChIKeyYAXUESVPBCTXFZ-UHFFFAOYSA-N
XLogP19.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.41
LogP ≤ 519.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione (CID 175687111) is 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione is CCCCCCCCCCCCc1cc(-c2cccc3c2C(=O)c2cccc(-c4cc(CCCCCCCCCCCC)sc4C4=Cc5ccccc5C4)c2C3=O)c(C2=Cc3ccccc3C2)s1.
What is the InChIKey of 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione?
The InChIKey is YAXUESVPBCTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72O2S2/c1-3-5-7-9-11-13-15-17-19-21-33-51-43-57(63(67-51)49-39-45-29-23-24-30-46(45)40-49)53-35-27-37-55-59(53)61(65)56-38-28-36-54(60(56)62(55)66)58-44-52(34-22-20-18-16-14-12-10-8-6-4-2)68-64(58)50-41-47-31-25-26-32-48(47)42-50/h23-32,35-39,41,43-44H,3-22,33-34,40,42H2,1-2H3.
What are the key properties of 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione?
1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione has a molecular weight of 937.41 g/mol, XLogP of 19.04, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione is sourced from PubChem (CID 175687111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).