1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene

C24H28Cl2O2 — CID 139930127

IUPAC1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
SMILESCCCC(C)Oc1c2cccc(Cl)c2c(OC(C)CCC)c2cccc(Cl)c12
InChIInChI=1S/C24H28Cl2O2/c1-5-9-15(3)27-23-17-11-7-14-20(26)22(17)24(28-16(4)10-6-2)18-12-8-13-19(25)21(18)23/h7-8,11-16H,5-6,9-10H2,1-4H3
InChIKeyZNBROJKKMPCFOO-UHFFFAOYSA-N
MW419.39 g/mol
LogP8.43
Rot. Bonds8

About 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene

1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene (PubChem CID 139930127) has the molecular formula C24H28Cl2O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene.

Molecular Properties

Compound Name1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
PubChem CID139930127
Molecular FormulaC24H28Cl2O2
Molecular Weight419.39 g/mol
Exact Mass418.15
IUPAC Name1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene
SMILESCCCC(C)Oc1c2cccc(Cl)c2c(OC(C)CCC)c2cccc(Cl)c12
InChIInChI=1S/C24H28Cl2O2/c1-5-9-15(3)27-23-17-11-7-14-20(26)22(17)24(28-16(4)10-6-2)18-12-8-13-19(25)21(18)23/h7-8,11-16H,5-6,9-10H2,1-4H3
InChIKeyZNBROJKKMPCFOO-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

[8-chloro-4-hydroxy-2,3-di(pentan-2-yloxy)naphthalen-1-yl] acetate
CID 23038458
2-(bromomethyl)-1-chloro-3-pentan-2-yloxybenzene
CID 107896175
1,8-dichloro-9,10-diethoxyanthracene
CID 139930191
N-[(3-chloro-2-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107891116
(3-fluoro-2-pentan-2-yloxyphenyl)methanol
CID 107892337
(3-methoxy-2-pentan-2-yloxyphenyl)methanol
CID 107892192
2-chloro-4-pentan-2-yloxyquinazoline
CID 102981560
1-(1-pentan-2-yloxynaphthalen-2-yl)ethanol
CID 107892203
1-chloro-9,10-didodecoxyanthracene
CID 139930048
1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
CID 139930082
1-(3-methyl-2-pentan-2-yloxyphenyl)propan-2-amine
CID 107885578
1-(3-fluoro-2-pentan-2-yloxyphenyl)propan-2-amine
CID 114012797

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene?
The IUPAC name of 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene (CID 139930127) is 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene.
What is the SMILES notation for 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene?
The canonical SMILES for 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene is CCCC(C)Oc1c2cccc(Cl)c2c(OC(C)CCC)c2cccc(Cl)c12.
What is the InChIKey of 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene?
The InChIKey is ZNBROJKKMPCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2O2/c1-5-9-15(3)27-23-17-11-7-14-20(26)22(17)24(28-16(4)10-6-2)18-12-8-13-19(25)21(18)23/h7-8,11-16H,5-6,9-10H2,1-4H3.
What are the key properties of 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene?
1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene has a molecular weight of 419.39 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-9,10-di(pentan-2-yloxy)anthracene is sourced from PubChem (CID 139930127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).