1,4,5,8-tetrahexoxyanthracene

C38H58O4 — CID 101142141

IUPAC1,4,5,8-tetrahexoxyanthracene
SMILESCCCCCCOc1ccc(OCCCCCC)c2cc3c(OCCCCCC)ccc(OCCCCCC)c3cc12
InChIInChI=1S/C38H58O4/c1-5-9-13-17-25-39-35-21-22-36(40-26-18-14-10-6-2)32-30-34-33(29-31(32)35)37(41-27-19-15-11-7-3)23-24-38(34)42-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
InChIKeyMGTCDXULKZWQLF-UHFFFAOYSA-N
MW578.88 g/mol
LogP11.83
Rot. Bonds24

About 1,4,5,8-tetrahexoxyanthracene

1,4,5,8-tetrahexoxyanthracene (PubChem CID 101142141) has the molecular formula C38H58O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is 1,4,5,8-tetrahexoxyanthracene.

Molecular Properties

Compound Name1,4,5,8-tetrahexoxyanthracene
PubChem CID101142141
Molecular FormulaC38H58O4
Molecular Weight578.88 g/mol
Exact Mass578.43
IUPAC Name1,4,5,8-tetrahexoxyanthracene
SMILESCCCCCCOc1ccc(OCCCCCC)c2cc3c(OCCCCCC)ccc(OCCCCCC)c3cc12
InChIInChI=1S/C38H58O4/c1-5-9-13-17-25-39-35-21-22-36(40-26-18-14-10-6-2)32-30-34-33(29-31(32)35)37(41-27-19-15-11-7-3)23-24-38(34)42-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3
InChIKeyMGTCDXULKZWQLF-UHFFFAOYSA-N
XLogP11.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 511.83
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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Related Compounds

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CID 21304164
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2,3,4-tridodecoxyphenol
CID 67180426
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685

Frequently Asked Questions

What is the IUPAC name of 1,4,5,8-tetrahexoxyanthracene?
The IUPAC name of 1,4,5,8-tetrahexoxyanthracene (CID 101142141) is 1,4,5,8-tetrahexoxyanthracene.
What is the SMILES notation for 1,4,5,8-tetrahexoxyanthracene?
The canonical SMILES for 1,4,5,8-tetrahexoxyanthracene is CCCCCCOc1ccc(OCCCCCC)c2cc3c(OCCCCCC)ccc(OCCCCCC)c3cc12.
What is the InChIKey of 1,4,5,8-tetrahexoxyanthracene?
The InChIKey is MGTCDXULKZWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O4/c1-5-9-13-17-25-39-35-21-22-36(40-26-18-14-10-6-2)32-30-34-33(29-31(32)35)37(41-27-19-15-11-7-3)23-24-38(34)42-28-20-16-12-8-4/h21-24,29-30H,5-20,25-28H2,1-4H3.
What are the key properties of 1,4,5,8-tetrahexoxyanthracene?
1,4,5,8-tetrahexoxyanthracene has a molecular weight of 578.88 g/mol, XLogP of 11.83, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,8-tetrahexoxyanthracene is sourced from PubChem (CID 101142141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).