9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene

C48H44Br2 — CID 134392863

IUPAC9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene
SMILESCCCCCc1cc(CCCCC)cc(-c2c3ccccc3c(-c3cc(-c4cccc(Br)c4)cc(-c4cccc(Br)c4)c3)c3ccccc23)c1
InChIInChI=1S/C48H44Br2/c1-3-5-7-15-33-25-34(16-8-6-4-2)27-39(26-33)47-43-21-9-11-23-45(43)48(46-24-12-10-22-44(46)47)40-29-37(35-17-13-19-41(49)31-35)28-38(30-40)36-18-14-20-42(50)32-36/h9-14,17-32H,3-8,15-16H2,1-2H3
InChIKeyQFKMBJPNOCEADJ-UHFFFAOYSA-N
MW780.69 g/mol
LogP15.65
Rot. Bonds12

About 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene

9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene (PubChem CID 134392863) has the molecular formula C48H44Br2 and a molecular weight of 780.69 g/mol. Its IUPAC name is 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene.

Molecular Properties

Compound Name9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene
PubChem CID134392863
Molecular FormulaC48H44Br2
Molecular Weight780.69 g/mol
Exact Mass778.18
IUPAC Name9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene
SMILESCCCCCc1cc(CCCCC)cc(-c2c3ccccc3c(-c3cc(-c4cccc(Br)c4)cc(-c4cccc(Br)c4)c3)c3ccccc23)c1
InChIInChI=1S/C48H44Br2/c1-3-5-7-15-33-25-34(16-8-6-4-2)27-39(26-33)47-43-21-9-11-23-45(43)48(46-24-12-10-22-44(46)47)40-29-37(35-17-13-19-41(49)31-35)28-38(30-40)36-18-14-20-42(50)32-36/h9-14,17-32H,3-8,15-16H2,1-2H3
InChIKeyQFKMBJPNOCEADJ-UHFFFAOYSA-N
XLogP15.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.69
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-bromo-3-(4-butylphenyl)benzene
CID 83666147
2-octylazulene
CID 101406191
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
2,4-bis(3-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine
CID 90243397
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
2-(3-bromophenyl)-5-decylpyrimidine
CID 18934324
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1-(3-bromophenyl)-4-(3-ethylphenyl)benzene
CID 143388635

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene?
The IUPAC name of 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene (CID 134392863) is 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene.
What is the SMILES notation for 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene?
The canonical SMILES for 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene is CCCCCc1cc(CCCCC)cc(-c2c3ccccc3c(-c3cc(-c4cccc(Br)c4)cc(-c4cccc(Br)c4)c3)c3ccccc23)c1.
What is the InChIKey of 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene?
The InChIKey is QFKMBJPNOCEADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44Br2/c1-3-5-7-15-33-25-34(16-8-6-4-2)27-39(26-33)47-43-21-9-11-23-45(43)48(46-24-12-10-22-44(46)47)40-29-37(35-17-13-19-41(49)31-35)28-38(30-40)36-18-14-20-42(50)32-36/h9-14,17-32H,3-8,15-16H2,1-2H3.
What are the key properties of 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene?
9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene has a molecular weight of 780.69 g/mol, XLogP of 15.65, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene is sourced from PubChem (CID 134392863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).