2-tert-butyl-9,10-di(heptadecoxy)anthracene

C52H86O2 — CID 139930060

IUPAC2-tert-butyl-9,10-di(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C52H86O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-53-50-46-38-34-35-39-47(46)51(49-44-45(52(3,4)5)40-41-48(49)50)54-43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-35,38-41,44H,6-33,36-37,42-43H2,1-5H3
InChIKeyLEMKPYMSZTVBEG-UHFFFAOYSA-N
MW743.26 g/mol
LogP17.79
Rot. Bonds34

About 2-tert-butyl-9,10-di(heptadecoxy)anthracene

2-tert-butyl-9,10-di(heptadecoxy)anthracene (PubChem CID 139930060) has the molecular formula C52H86O2 and a molecular weight of 743.26 g/mol. Its IUPAC name is 2-tert-butyl-9,10-di(heptadecoxy)anthracene.

Molecular Properties

Compound Name2-tert-butyl-9,10-di(heptadecoxy)anthracene
PubChem CID139930060
Molecular FormulaC52H86O2
Molecular Weight743.26 g/mol
Exact Mass742.66
IUPAC Name2-tert-butyl-9,10-di(heptadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C52H86O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-53-50-46-38-34-35-39-47(46)51(49-44-45(52(3,4)5)40-41-48(49)50)54-43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-35,38-41,44H,6-33,36-37,42-43H2,1-5H3
InChIKeyLEMKPYMSZTVBEG-UHFFFAOYSA-N
XLogP17.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.26
LogP ≤ 517.79
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

2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
CID 139902009
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9,10-di(heptadecoxy)anthracene?
The IUPAC name of 2-tert-butyl-9,10-di(heptadecoxy)anthracene (CID 139930060) is 2-tert-butyl-9,10-di(heptadecoxy)anthracene.
What is the SMILES notation for 2-tert-butyl-9,10-di(heptadecoxy)anthracene?
The canonical SMILES for 2-tert-butyl-9,10-di(heptadecoxy)anthracene is CCCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCCCC)c2cc(C(C)(C)C)ccc12.
What is the InChIKey of 2-tert-butyl-9,10-di(heptadecoxy)anthracene?
The InChIKey is LEMKPYMSZTVBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42-53-50-46-38-34-35-39-47(46)51(49-44-45(52(3,4)5)40-41-48(49)50)54-43-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h34-35,38-41,44H,6-33,36-37,42-43H2,1-5H3.
What are the key properties of 2-tert-butyl-9,10-di(heptadecoxy)anthracene?
2-tert-butyl-9,10-di(heptadecoxy)anthracene has a molecular weight of 743.26 g/mol, XLogP of 17.79, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9,10-di(heptadecoxy)anthracene is sourced from PubChem (CID 139930060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).