1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene

C24H28Cl2O2 — CID 139930082

IUPAC1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
SMILESCCC(C)(C)Oc1c2cccc(Cl)c2c(OC(C)(C)CC)c2c(Cl)cccc12
InChIInChI=1S/C24H28Cl2O2/c1-7-23(3,4)27-21-15-11-9-13-17(25)19(15)22(28-24(5,6)8-2)20-16(21)12-10-14-18(20)26/h9-14H,7-8H2,1-6H3
InChIKeyDZGLSCDBAJSTMA-UHFFFAOYSA-N
MW419.39 g/mol
LogP8.43
Rot. Bonds6

About 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene

1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene (PubChem CID 139930082) has the molecular formula C24H28Cl2O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene.

Molecular Properties

Compound Name1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
PubChem CID139930082
Molecular FormulaC24H28Cl2O2
Molecular Weight419.39 g/mol
Exact Mass418.15
IUPAC Name1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
SMILESCCC(C)(C)Oc1c2cccc(Cl)c2c(OC(C)(C)CC)c2c(Cl)cccc12
InChIInChI=1S/C24H28Cl2O2/c1-7-23(3,4)27-21-15-11-9-13-17(25)19(15)22(28-24(5,6)8-2)20-16(21)12-10-14-18(20)26/h9-14H,7-8H2,1-6H3
InChIKeyDZGLSCDBAJSTMA-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene?
The IUPAC name of 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene (CID 139930082) is 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene.
What is the SMILES notation for 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene?
The canonical SMILES for 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene is CCC(C)(C)Oc1c2cccc(Cl)c2c(OC(C)(C)CC)c2c(Cl)cccc12.
What is the InChIKey of 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene?
The InChIKey is DZGLSCDBAJSTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2O2/c1-7-23(3,4)27-21-15-11-9-13-17(25)19(15)22(28-24(5,6)8-2)20-16(21)12-10-14-18(20)26/h9-14H,7-8H2,1-6H3.
What are the key properties of 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene?
1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene has a molecular weight of 419.39 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene is sourced from PubChem (CID 139930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).