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

C42H65ClO2 — CID 139930208

IUPAC2-chloro-9,10-di(tetradecoxy)anthracene
SMILESCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C42H65ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-44-41-37-29-25-26-30-38(37)42(40-35-36(43)31-32-39(40)41)45-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35H,3-24,27-28,33-34H2,1-2H3
InChIKeyWYYKQWRHQSTSKL-UHFFFAOYSA-N
MW637.43 g/mol
LogP14.81
Rot. Bonds28

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

2-chloro-9,10-di(tetradecoxy)anthracene (PubChem CID 139930208) has the molecular formula C42H65ClO2 and a molecular weight of 637.43 g/mol. Its IUPAC name is 2-chloro-9,10-di(tetradecoxy)anthracene.

Molecular Properties

Compound Name2-chloro-9,10-di(tetradecoxy)anthracene
PubChem CID139930208
Molecular FormulaC42H65ClO2
Molecular Weight637.43 g/mol
Exact Mass636.47
IUPAC Name2-chloro-9,10-di(tetradecoxy)anthracene
SMILESCCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCC)c2cc(Cl)ccc12
InChIInChI=1S/C42H65ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-44-41-37-29-25-26-30-38(37)42(40-35-36(43)31-32-39(40)41)45-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35H,3-24,27-28,33-34H2,1-2H3
InChIKeyWYYKQWRHQSTSKL-UHFFFAOYSA-N
XLogP14.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.43
LogP ≤ 514.81
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-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
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(tetradecoxy)anthracene?
The IUPAC name of 2-chloro-9,10-di(tetradecoxy)anthracene (CID 139930208) is 2-chloro-9,10-di(tetradecoxy)anthracene.
What is the SMILES notation for 2-chloro-9,10-di(tetradecoxy)anthracene?
The canonical SMILES for 2-chloro-9,10-di(tetradecoxy)anthracene is CCCCCCCCCCCCCCOc1c2ccccc2c(OCCCCCCCCCCCCCC)c2cc(Cl)ccc12.
What is the InChIKey of 2-chloro-9,10-di(tetradecoxy)anthracene?
The InChIKey is WYYKQWRHQSTSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-44-41-37-29-25-26-30-38(37)42(40-35-36(43)31-32-39(40)41)45-34-28-24-22-20-18-16-14-12-10-8-6-4-2/h25-26,29-32,35H,3-24,27-28,33-34H2,1-2H3.
What are the key properties of 2-chloro-9,10-di(tetradecoxy)anthracene?
2-chloro-9,10-di(tetradecoxy)anthracene has a molecular weight of 637.43 g/mol, XLogP of 14.81, 28 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(tetradecoxy)anthracene is sourced from PubChem (CID 139930208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).