2-chloro-9,10-di(pentadecoxy)anthracene

C44H69ClO2 — CID 139930219

IUPAC2-chloro-9,10-di(pentadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C44H69ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-46-43-39-31-27-28-32-40(39)44(42-37-38(45)33-34-41(42)43)47-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34,37H,3-26,29-30,35-36H2,1-2H3
InChIKeyLZQQTUPHUZQMCZ-UHFFFAOYSA-N
MW665.49 g/mol
LogP15.59
Rot. Bonds30

About 2-chloro-9,10-di(pentadecoxy)anthracene

2-chloro-9,10-di(pentadecoxy)anthracene (PubChem CID 139930219) has the molecular formula C44H69ClO2 and a molecular weight of 665.49 g/mol. Its IUPAC name is 2-chloro-9,10-di(pentadecoxy)anthracene.

Molecular Properties

Compound Name2-chloro-9,10-di(pentadecoxy)anthracene
PubChem CID139930219
Molecular FormulaC44H69ClO2
Molecular Weight665.49 g/mol
Exact Mass664.50
IUPAC Name2-chloro-9,10-di(pentadecoxy)anthracene
SMILESCCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C44H69ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-46-43-39-31-27-28-32-40(39)44(42-37-38(45)33-34-41(42)43)47-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34,37H,3-26,29-30,35-36H2,1-2H3
InChIKeyLZQQTUPHUZQMCZ-UHFFFAOYSA-N
XLogP15.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.49
LogP ≤ 515.59
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'}

Analyze 2-chloro-9,10-di(pentadecoxy)anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-(chloromethyl)-9,10-di(heptadecoxy)anthracene
CID 139929989
2-(chloromethyl)-9,10-di(undecoxy)anthracene
CID 139929951
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9,10-di(pentadecoxy)anthracene?
The IUPAC name of 2-chloro-9,10-di(pentadecoxy)anthracene (CID 139930219) is 2-chloro-9,10-di(pentadecoxy)anthracene.
What is the SMILES notation for 2-chloro-9,10-di(pentadecoxy)anthracene?
The canonical SMILES for 2-chloro-9,10-di(pentadecoxy)anthracene is CCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCCC)c2cc(Cl)ccc12.
What is the InChIKey of 2-chloro-9,10-di(pentadecoxy)anthracene?
The InChIKey is LZQQTUPHUZQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-46-43-39-31-27-28-32-40(39)44(42-37-38(45)33-34-41(42)43)47-36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-34,37H,3-26,29-30,35-36H2,1-2H3.
What are the key properties of 2-chloro-9,10-di(pentadecoxy)anthracene?
2-chloro-9,10-di(pentadecoxy)anthracene has a molecular weight of 665.49 g/mol, XLogP of 15.59, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-di(pentadecoxy)anthracene is sourced from PubChem (CID 139930219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).