7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene

C56H56Br2 — CID 23657871

IUPAC7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
SMILESCCCCCCCCc1ccc(-c2c(-c3ccc(CCCCCCCC)cc3)c(-c3ccc(Br)cc3)c3c(c2-c2ccc(Br)cc2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3
InChIKeyPPJKLKNFAIAUMU-UHFFFAOYSA-N
MW888.87 g/mol
LogP18.49
Rot. Bonds18

About 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene

7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene (PubChem CID 23657871) has the molecular formula C56H56Br2 and a molecular weight of 888.87 g/mol. Its IUPAC name is 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene.

Molecular Properties

Compound Name7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
PubChem CID23657871
Molecular FormulaC56H56Br2
Molecular Weight888.87 g/mol
Exact Mass886.27
IUPAC Name7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
SMILESCCCCCCCCc1ccc(-c2c(-c3ccc(CCCCCCCC)cc3)c(-c3ccc(Br)cc3)c3c(c2-c2ccc(Br)cc2)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3
InChIKeyPPJKLKNFAIAUMU-UHFFFAOYSA-N
XLogP18.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.87
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 15120506
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2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
2-bromo-9-dodecylfluoranthene
CID 69279151
1,2,3,4-tetrakis(4-hexylphenyl)pyrene
CID 165177042
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-(4-pentylphenyl)benzene-1,2-diol
CID 70366115
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268

Frequently Asked Questions

What is the IUPAC name of 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene?
The IUPAC name of 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene (CID 23657871) is 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene.
What is the SMILES notation for 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene?
The canonical SMILES for 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is CCCCCCCCc1ccc(-c2c(-c3ccc(CCCCCCCC)cc3)c(-c3ccc(Br)cc3)c3c(c2-c2ccc(Br)cc2)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene?
The InChIKey is PPJKLKNFAIAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3.
What are the key properties of 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene?
7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene has a molecular weight of 888.87 g/mol, XLogP of 18.49, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is sourced from PubChem (CID 23657871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).