1,5,9,10-tetra(tridecoxy)anthracene

C66H114O4 — CID 139930203

IUPAC1,5,9,10-tetra(tridecoxy)anthracene
SMILESCCCCCCCCCCCCCOc1cccc2c(OCCCCCCCCCCCCC)c3c(OCCCCCCCCCCCCC)cccc3c(OCCCCCCCCCCCCC)c12
InChIInChI=1S/C66H114O4/c1-5-9-13-17-21-25-29-33-37-41-45-55-67-61-53-49-51-59-63(61)65(69-57-47-43-39-35-31-27-23-19-15-11-7-3)60-52-50-54-62(68-56-46-42-38-34-30-26-22-18-14-10-6-2)64(60)66(59)70-58-48-44-40-36-32-28-24-20-16-12-8-4/h49-54H,5-48,55-58H2,1-4H3
InChIKeyLERKPFDHBCYVNQ-UHFFFAOYSA-N
MW971.63 g/mol
LogP22.75
Rot. Bonds52

About 1,5,9,10-tetra(tridecoxy)anthracene

1,5,9,10-tetra(tridecoxy)anthracene (PubChem CID 139930203) has the molecular formula C66H114O4 and a molecular weight of 971.63 g/mol. Its IUPAC name is 1,5,9,10-tetra(tridecoxy)anthracene.

Molecular Properties

Compound Name1,5,9,10-tetra(tridecoxy)anthracene
PubChem CID139930203
Molecular FormulaC66H114O4
Molecular Weight971.63 g/mol
Exact Mass970.87
IUPAC Name1,5,9,10-tetra(tridecoxy)anthracene
SMILESCCCCCCCCCCCCCOc1cccc2c(OCCCCCCCCCCCCC)c3c(OCCCCCCCCCCCCC)cccc3c(OCCCCCCCCCCCCC)c12
InChIInChI=1S/C66H114O4/c1-5-9-13-17-21-25-29-33-37-41-45-55-67-61-53-49-51-59-63(61)65(69-57-47-43-39-35-31-27-23-19-15-11-7-3)60-52-50-54-62(68-56-46-42-38-34-30-26-22-18-14-10-6-2)64(60)66(59)70-58-48-44-40-36-32-28-24-20-16-12-8-4/h49-54H,5-48,55-58H2,1-4H3
InChIKeyLERKPFDHBCYVNQ-UHFFFAOYSA-N
XLogP22.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.63
LogP ≤ 522.75
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

1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
1,4-didodecoxynaphthalene
CID 21304164
1-chloro-9,10-didodecoxyanthracene
CID 139930048
9,10-dioctoxyanthracene
CID 21304201
2,3-dipentoxyphenol
CID 57426098
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
2,6-di(nonoxy)phenol
CID 22024876

Frequently Asked Questions

What is the IUPAC name of 1,5,9,10-tetra(tridecoxy)anthracene?
The IUPAC name of 1,5,9,10-tetra(tridecoxy)anthracene (CID 139930203) is 1,5,9,10-tetra(tridecoxy)anthracene.
What is the SMILES notation for 1,5,9,10-tetra(tridecoxy)anthracene?
The canonical SMILES for 1,5,9,10-tetra(tridecoxy)anthracene is CCCCCCCCCCCCCOc1cccc2c(OCCCCCCCCCCCCC)c3c(OCCCCCCCCCCCCC)cccc3c(OCCCCCCCCCCCCC)c12.
What is the InChIKey of 1,5,9,10-tetra(tridecoxy)anthracene?
The InChIKey is LERKPFDHBCYVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H114O4/c1-5-9-13-17-21-25-29-33-37-41-45-55-67-61-53-49-51-59-63(61)65(69-57-47-43-39-35-31-27-23-19-15-11-7-3)60-52-50-54-62(68-56-46-42-38-34-30-26-22-18-14-10-6-2)64(60)66(59)70-58-48-44-40-36-32-28-24-20-16-12-8-4/h49-54H,5-48,55-58H2,1-4H3.
What are the key properties of 1,5,9,10-tetra(tridecoxy)anthracene?
1,5,9,10-tetra(tridecoxy)anthracene has a molecular weight of 971.63 g/mol, XLogP of 22.75, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,10-tetra(tridecoxy)anthracene is sourced from PubChem (CID 139930203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).