1,8,9,10-tetra(pentadecoxy)anthracene

C74H130O4 — CID 139930238

IUPAC1,8,9,10-tetra(pentadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCOc1c2cccc(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)cccc12
InChIInChI=1S/C74H130O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-63-75-69-61-57-59-67-71(69)74(78-66-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-68(73(67)77-65-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-58-62-70(72)76-64-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-62H,5-56,63-66H2,1-4H3
InChIKeyWWZCWHQAJWCDCJ-UHFFFAOYSA-N
MW1083.85 g/mol
LogP25.87
Rot. Bonds60

About 1,8,9,10-tetra(pentadecoxy)anthracene

1,8,9,10-tetra(pentadecoxy)anthracene (PubChem CID 139930238) has the molecular formula C74H130O4 and a molecular weight of 1083.85 g/mol. Its IUPAC name is 1,8,9,10-tetra(pentadecoxy)anthracene.

Molecular Properties

Compound Name1,8,9,10-tetra(pentadecoxy)anthracene
PubChem CID139930238
Molecular FormulaC74H130O4
Molecular Weight1083.85 g/mol
Exact Mass1083.00
IUPAC Name1,8,9,10-tetra(pentadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCOc1c2cccc(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)cccc12
InChIInChI=1S/C74H130O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-63-75-69-61-57-59-67-71(69)74(78-66-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-68(73(67)77-65-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-58-62-70(72)76-64-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-62H,5-56,63-66H2,1-4H3
InChIKeyWWZCWHQAJWCDCJ-UHFFFAOYSA-N
XLogP25.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.85
LogP ≤ 525.87
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(tetradecoxy)anthracene
CID 139930109
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
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
9,10-dioctoxyanthracene
CID 21304201
1,4-didodecoxynaphthalene
CID 21304164
1-chloro-9,10-didodecoxyanthracene
CID 139930048
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2,3-dipentoxyphenol
CID 57426098
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634

Frequently Asked Questions

What is the IUPAC name of 1,8,9,10-tetra(pentadecoxy)anthracene?
The IUPAC name of 1,8,9,10-tetra(pentadecoxy)anthracene (CID 139930238) is 1,8,9,10-tetra(pentadecoxy)anthracene.
What is the SMILES notation for 1,8,9,10-tetra(pentadecoxy)anthracene?
The canonical SMILES for 1,8,9,10-tetra(pentadecoxy)anthracene is CCCCCCCCCCCCCCCOc1c2cccc(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)c2c(OCCCCCCCCCCCCCCC)cccc12.
What is the InChIKey of 1,8,9,10-tetra(pentadecoxy)anthracene?
The InChIKey is WWZCWHQAJWCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H130O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-63-75-69-61-57-59-67-71(69)74(78-66-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-68(73(67)77-65-55-51-47-43-39-35-31-27-23-19-15-11-7-3)60-58-62-70(72)76-64-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h57-62H,5-56,63-66H2,1-4H3.
What are the key properties of 1,8,9,10-tetra(pentadecoxy)anthracene?
1,8,9,10-tetra(pentadecoxy)anthracene has a molecular weight of 1083.85 g/mol, XLogP of 25.87, 60 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,10-tetra(pentadecoxy)anthracene is sourced from PubChem (CID 139930238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).