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

C32H29Cl — CID 22715362

IUPAC2-chloro-9,10-bis(4-propylphenyl)anthracene
SMILESCCCc1ccc(-c2c3ccccc3c(-c3ccc(CCC)cc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H29Cl/c1-3-7-22-11-15-24(16-12-22)31-27-9-5-6-10-28(27)32(30-21-26(33)19-20-29(30)31)25-17-13-23(8-4-2)14-18-25/h5-6,9-21H,3-4,7-8H2,1-2H3
InChIKeyUBRWHIMPADQJDZ-UHFFFAOYSA-N
MW449.04 g/mol
LogP9.89
Rot. Bonds6

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

2-chloro-9,10-bis(4-propylphenyl)anthracene (PubChem CID 22715362) has the molecular formula C32H29Cl and a molecular weight of 449.04 g/mol. Its IUPAC name is 2-chloro-9,10-bis(4-propylphenyl)anthracene.

Molecular Properties

Compound Name2-chloro-9,10-bis(4-propylphenyl)anthracene
PubChem CID22715362
Molecular FormulaC32H29Cl
Molecular Weight449.04 g/mol
Exact Mass448.20
IUPAC Name2-chloro-9,10-bis(4-propylphenyl)anthracene
SMILESCCCc1ccc(-c2c3ccccc3c(-c3ccc(CCC)cc3)c3cc(Cl)ccc23)cc1
InChIInChI=1S/C32H29Cl/c1-3-7-22-11-15-24(16-12-22)31-27-9-5-6-10-28(27)32(30-21-26(33)19-20-29(30)31)25-17-13-23(8-4-2)14-18-25/h5-6,9-21H,3-4,7-8H2,1-2H3
InChIKeyUBRWHIMPADQJDZ-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-propylphenyl)anthracene?
The IUPAC name of 2-chloro-9,10-bis(4-propylphenyl)anthracene (CID 22715362) is 2-chloro-9,10-bis(4-propylphenyl)anthracene.
What is the SMILES notation for 2-chloro-9,10-bis(4-propylphenyl)anthracene?
The canonical SMILES for 2-chloro-9,10-bis(4-propylphenyl)anthracene is CCCc1ccc(-c2c3ccccc3c(-c3ccc(CCC)cc3)c3cc(Cl)ccc23)cc1.
What is the InChIKey of 2-chloro-9,10-bis(4-propylphenyl)anthracene?
The InChIKey is UBRWHIMPADQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl/c1-3-7-22-11-15-24(16-12-22)31-27-9-5-6-10-28(27)32(30-21-26(33)19-20-29(30)31)25-17-13-23(8-4-2)14-18-25/h5-6,9-21H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-9,10-bis(4-propylphenyl)anthracene?
2-chloro-9,10-bis(4-propylphenyl)anthracene has a molecular weight of 449.04 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9,10-bis(4-propylphenyl)anthracene is sourced from PubChem (CID 22715362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).