2-chloro-9,10-bis(4-methoxyphenyl)anthracene

C28H21ClO2 — CID 634627

IUPAC2-chloro-9,10-bis(4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C28H21ClO2/c1-30-21-12-7-18(8-13-21)27-23-5-3-4-6-24(23)28(19-9-14-22(31-2)15-10-19)26-17-20(29)11-16-25(26)27/h3-17H,1-2H3
InChIKeyONASMBRWDSADQY-UHFFFAOYSA-N
MW424.93 g/mol
LogP8.00
Rot. Bonds4

About 2-chloro-9,10-bis(4-methoxyphenyl)anthracene

2-chloro-9,10-bis(4-methoxyphenyl)anthracene (PubChem CID 634627) has the molecular formula C28H21ClO2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-chloro-9,10-bis(4-methoxyphenyl)anthracene.

Molecular Properties

Compound Name2-chloro-9,10-bis(4-methoxyphenyl)anthracene
PubChem CID634627
Molecular FormulaC28H21ClO2
Molecular Weight424.93 g/mol
Exact Mass424.12
IUPAC Name2-chloro-9,10-bis(4-methoxyphenyl)anthracene
SMILESCOc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C28H21ClO2/c1-30-21-12-7-18(8-13-21)27-23-5-3-4-6-24(23)28(19-9-14-22(31-2)15-10-19)26-17-20(29)11-16-25(26)27/h3-17H,1-2H3
InChIKeyONASMBRWDSADQY-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 58.00
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 2-chloro-9,10-bis(4-methoxyphenyl)anthracene?
The IUPAC name of 2-chloro-9,10-bis(4-methoxyphenyl)anthracene (CID 634627) is 2-chloro-9,10-bis(4-methoxyphenyl)anthracene.
What is the SMILES notation for 2-chloro-9,10-bis(4-methoxyphenyl)anthracene?
The canonical SMILES for 2-chloro-9,10-bis(4-methoxyphenyl)anthracene is COc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-chloro-9,10-bis(4-methoxyphenyl)anthracene?
The InChIKey is ONASMBRWDSADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClO2/c1-30-21-12-7-18(8-13-21)27-23-5-3-4-6-24(23)28(19-9-14-22(31-2)15-10-19)26-17-20(29)11-16-25(26)27/h3-17H,1-2H3.
What are the key properties of 2-chloro-9,10-bis(4-methoxyphenyl)anthracene?
2-chloro-9,10-bis(4-methoxyphenyl)anthracene has a molecular weight of 424.93 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-bis(4-methoxyphenyl)anthracene is sourced from PubChem (CID 634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).