9,10-dihexadecoxy-2-methylanthracene

C47H76O2 — CID 139930329

IUPAC9,10-dihexadecoxy-2-methylanthracene
SMILESCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCC)c2cc(C)ccc12
InChIInChI=1S/C47H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38-48-46-42-34-30-31-35-43(42)47(45-40-41(3)36-37-44(45)46)49-39-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-37,40H,4-29,32-33,38-39H2,1-3H3
InChIKeyRZCWCLCYBOAFAJ-UHFFFAOYSA-N
MW673.12 g/mol
LogP16.02
Rot. Bonds32

About 9,10-dihexadecoxy-2-methylanthracene

9,10-dihexadecoxy-2-methylanthracene (PubChem CID 139930329) has the molecular formula C47H76O2 and a molecular weight of 673.12 g/mol. Its IUPAC name is 9,10-dihexadecoxy-2-methylanthracene.

Molecular Properties

Compound Name9,10-dihexadecoxy-2-methylanthracene
PubChem CID139930329
Molecular FormulaC47H76O2
Molecular Weight673.12 g/mol
Exact Mass672.58
IUPAC Name9,10-dihexadecoxy-2-methylanthracene
SMILESCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCC)c2cc(C)ccc12
InChIInChI=1S/C47H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38-48-46-42-34-30-31-35-43(42)47(45-40-41(3)36-37-44(45)46)49-39-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-37,40H,4-29,32-33,38-39H2,1-3H3
InChIKeyRZCWCLCYBOAFAJ-UHFFFAOYSA-N
XLogP16.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
9,10-dioctoxyanthracene
CID 21304201
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365

Frequently Asked Questions

What is the IUPAC name of 9,10-dihexadecoxy-2-methylanthracene?
The IUPAC name of 9,10-dihexadecoxy-2-methylanthracene (CID 139930329) is 9,10-dihexadecoxy-2-methylanthracene.
What is the SMILES notation for 9,10-dihexadecoxy-2-methylanthracene?
The canonical SMILES for 9,10-dihexadecoxy-2-methylanthracene is CCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCC)c2cc(C)ccc12.
What is the InChIKey of 9,10-dihexadecoxy-2-methylanthracene?
The InChIKey is RZCWCLCYBOAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38-48-46-42-34-30-31-35-43(42)47(45-40-41(3)36-37-44(45)46)49-39-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-37,40H,4-29,32-33,38-39H2,1-3H3.
What are the key properties of 9,10-dihexadecoxy-2-methylanthracene?
9,10-dihexadecoxy-2-methylanthracene has a molecular weight of 673.12 g/mol, XLogP of 16.02, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihexadecoxy-2-methylanthracene is sourced from PubChem (CID 139930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).