2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline

C79H82Br2N2 — CID 58789475

IUPAC2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21
InChIInChI=1S/C79H82Br2N2/c1-5-9-13-15-17-19-47-79(48-20-18-16-14-10-6-2)73-51-63(61-37-45-75-71(49-61)69(57-27-23-55(24-28-57)21-11-7-3)53-77(82-75)59-31-39-65(80)40-32-59)35-43-67(73)68-44-36-64(52-74(68)79)62-38-46-76-72(50-62)70(58-29-25-56(26-30-58)22-12-8-4)54-78(83-76)60-33-41-66(81)42-34-60/h23-46,49-54H,5-22,47-48H2,1-4H3
InChIKeyWNUVKOLCIHRPBT-UHFFFAOYSA-N
MW1219.35 g/mol
LogP24.76
Rot. Bonds26

About 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline

2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline (PubChem CID 58789475) has the molecular formula C79H82Br2N2 and a molecular weight of 1219.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline
PubChem CID58789475
Molecular FormulaC79H82Br2N2
Molecular Weight1219.35 g/mol
Exact Mass1216.48
IUPAC Name2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21
InChIInChI=1S/C79H82Br2N2/c1-5-9-13-15-17-19-47-79(48-20-18-16-14-10-6-2)73-51-63(61-37-45-75-71(49-61)69(57-27-23-55(24-28-57)21-11-7-3)53-77(82-75)59-31-39-65(80)40-32-59)35-43-67(73)68-44-36-64(52-74(68)79)62-38-46-76-72(50-62)70(58-29-25-56(26-30-58)22-12-8-4)54-78(83-76)60-33-41-66(81)42-34-60/h23-46,49-54H,5-22,47-48H2,1-4H3
InChIKeyWNUVKOLCIHRPBT-UHFFFAOYSA-N
XLogP24.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.35
LogP ≤ 524.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline?
The IUPAC name of 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline (CID 58789475) is 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline.
What is the SMILES notation for 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline?
The canonical SMILES for 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(Br)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21.
What is the InChIKey of 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline?
The InChIKey is WNUVKOLCIHRPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H82Br2N2/c1-5-9-13-15-17-19-47-79(48-20-18-16-14-10-6-2)73-51-63(61-37-45-75-71(49-61)69(57-27-23-55(24-28-57)21-11-7-3)53-77(82-75)59-31-39-65(80)40-32-59)35-43-67(73)68-44-36-64(52-74(68)79)62-38-46-76-72(50-62)70(58-29-25-56(26-30-58)22-12-8-4)54-78(83-76)60-33-41-66(81)42-34-60/h23-46,49-54H,5-22,47-48H2,1-4H3.
What are the key properties of 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline?
2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline has a molecular weight of 1219.35 g/mol, XLogP of 24.76, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-[7-[2-(4-bromophenyl)-4-(4-butylphenyl)quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-4-(4-butylphenyl)quinoline is sourced from PubChem (CID 58789475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).