9,10-diheptoxy-2,6-dimethylanthracene

C30H42O2 — CID 123170872

IUPAC9,10-diheptoxy-2,6-dimethylanthracene
SMILESCCCCCCCOc1c2ccc(C)cc2c(OCCCCCCC)c2ccc(C)cc12
InChIInChI=1S/C30H42O2/c1-5-7-9-11-13-19-31-29-25-17-15-24(4)22-28(25)30(32-20-14-12-10-8-6-2)26-18-16-23(3)21-27(26)29/h15-18,21-22H,5-14,19-20H2,1-4H3
InChIKeySJKPFFMNVCWERZ-UHFFFAOYSA-N
MW434.66 g/mol
LogP9.31
Rot. Bonds14

About 9,10-diheptoxy-2,6-dimethylanthracene

9,10-diheptoxy-2,6-dimethylanthracene (PubChem CID 123170872) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 9,10-diheptoxy-2,6-dimethylanthracene.

Molecular Properties

Compound Name9,10-diheptoxy-2,6-dimethylanthracene
PubChem CID123170872
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name9,10-diheptoxy-2,6-dimethylanthracene
SMILESCCCCCCCOc1c2ccc(C)cc2c(OCCCCCCC)c2ccc(C)cc12
InChIInChI=1S/C30H42O2/c1-5-7-9-11-13-19-31-29-25-17-15-24(4)22-28(25)30(32-20-14-12-10-8-6-2)26-18-16-23(3)21-27(26)29/h15-18,21-22H,5-14,19-20H2,1-4H3
InChIKeySJKPFFMNVCWERZ-UHFFFAOYSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 59.31
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-dihexadecoxy-2-methylanthracene
CID 139930329
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
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-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
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-diheptoxy-2,6-dimethylanthracene?
The IUPAC name of 9,10-diheptoxy-2,6-dimethylanthracene (CID 123170872) is 9,10-diheptoxy-2,6-dimethylanthracene.
What is the SMILES notation for 9,10-diheptoxy-2,6-dimethylanthracene?
The canonical SMILES for 9,10-diheptoxy-2,6-dimethylanthracene is CCCCCCCOc1c2ccc(C)cc2c(OCCCCCCC)c2ccc(C)cc12.
What is the InChIKey of 9,10-diheptoxy-2,6-dimethylanthracene?
The InChIKey is SJKPFFMNVCWERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-5-7-9-11-13-19-31-29-25-17-15-24(4)22-28(25)30(32-20-14-12-10-8-6-2)26-18-16-23(3)21-27(26)29/h15-18,21-22H,5-14,19-20H2,1-4H3.
What are the key properties of 9,10-diheptoxy-2,6-dimethylanthracene?
9,10-diheptoxy-2,6-dimethylanthracene has a molecular weight of 434.66 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diheptoxy-2,6-dimethylanthracene is sourced from PubChem (CID 123170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).