1,4,5,8-tetradodecoxyanthracene-9,10-dione

C62H104O6 — CID 10056702

IUPAC1,4,5,8-tetradodecoxyanthracene-9,10-dione
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c1C2=O
InChIInChI=1S/C62H104O6/c1-5-9-13-17-21-25-29-33-37-41-49-65-53-45-46-54(66-50-42-38-34-30-26-22-18-14-10-6-2)58-57(53)61(63)59-55(67-51-43-39-35-31-27-23-19-15-11-7-3)47-48-56(60(59)62(58)64)68-52-44-40-36-32-28-24-20-16-12-8-4/h45-48H,5-44,49-52H2,1-4H3
InChIKeyHJZAZOICVAWGFJ-UHFFFAOYSA-N
MW945.51 g/mol
LogP19.66
Rot. Bonds48

About 1,4,5,8-tetradodecoxyanthracene-9,10-dione

1,4,5,8-tetradodecoxyanthracene-9,10-dione (PubChem CID 10056702) has the molecular formula C62H104O6 and a molecular weight of 945.51 g/mol. Its IUPAC name is 1,4,5,8-tetradodecoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4,5,8-tetradodecoxyanthracene-9,10-dione
PubChem CID10056702
Molecular FormulaC62H104O6
Molecular Weight945.51 g/mol
Exact Mass944.78
IUPAC Name1,4,5,8-tetradodecoxyanthracene-9,10-dione
SMILESCCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c1C2=O
InChIInChI=1S/C62H104O6/c1-5-9-13-17-21-25-29-33-37-41-49-65-53-45-46-54(66-50-42-38-34-30-26-22-18-14-10-6-2)58-57(53)61(63)59-55(67-51-43-39-35-31-27-23-19-15-11-7-3)47-48-56(60(59)62(58)64)68-52-44-40-36-32-28-24-20-16-12-8-4/h45-48H,5-44,49-52H2,1-4H3
InChIKeyHJZAZOICVAWGFJ-UHFFFAOYSA-N
XLogP19.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.51
LogP ≤ 519.66
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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Related Compounds

1,4-dichloro-5,8-didodecoxyanthracene-9,10-dione
CID 100986131
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,4-didodecoxynaphthalene
CID 21304164
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
1-ethyl-2-heptoxybenzene
CID 22723794
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetradodecoxyanthracene-9,10-dione?
The IUPAC name of 1,4,5,8-tetradodecoxyanthracene-9,10-dione (CID 10056702) is 1,4,5,8-tetradodecoxyanthracene-9,10-dione.
What is the SMILES notation for 1,4,5,8-tetradodecoxyanthracene-9,10-dione?
The canonical SMILES for 1,4,5,8-tetradodecoxyanthracene-9,10-dione is CCCCCCCCCCCCOc1ccc(OCCCCCCCCCCCC)c2c1C(=O)c1c(OCCCCCCCCCCCC)ccc(OCCCCCCCCCCCC)c1C2=O.
What is the InChIKey of 1,4,5,8-tetradodecoxyanthracene-9,10-dione?
The InChIKey is HJZAZOICVAWGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104O6/c1-5-9-13-17-21-25-29-33-37-41-49-65-53-45-46-54(66-50-42-38-34-30-26-22-18-14-10-6-2)58-57(53)61(63)59-55(67-51-43-39-35-31-27-23-19-15-11-7-3)47-48-56(60(59)62(58)64)68-52-44-40-36-32-28-24-20-16-12-8-4/h45-48H,5-44,49-52H2,1-4H3.
What are the key properties of 1,4,5,8-tetradodecoxyanthracene-9,10-dione?
1,4,5,8-tetradodecoxyanthracene-9,10-dione has a molecular weight of 945.51 g/mol, XLogP of 19.66, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetradodecoxyanthracene-9,10-dione is sourced from PubChem (CID 10056702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).