2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine

C96H114Br2N6 — CID 88531614

IUPAC2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(CCCC)cc7)nc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(Br)ccc7-8)n6)cc5)cc4)n3)cc21
InChIInChI=1S/C96H114Br2N6/c1-7-13-19-23-27-31-61-95(62-32-28-24-20-14-8-2)85-65-77(53-57-81(85)83-59-55-79(97)67-87(83)95)93-101-89(73-41-37-69(38-42-73)35-17-11-5)99-91(103-93)75-49-45-71(46-50-75)72-47-51-76(52-48-72)92-100-90(74-43-39-70(40-44-74)36-18-12-6)102-94(104-92)78-54-58-82-84-60-56-80(98)68-88(84)96(86(82)66-78,63-33-29-25-21-15-9-3)64-34-30-26-22-16-10-4/h37-60,65-68H,7-36,61-64H2,1-6H3
InChIKeyBVWYGLQHNHZSAT-UHFFFAOYSA-N
MW1511.82 g/mol
LogP29.47
Rot. Bonds41

About 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine

2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine (PubChem CID 88531614) has the molecular formula C96H114Br2N6 and a molecular weight of 1511.82 g/mol. Its IUPAC name is 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine
PubChem CID88531614
Molecular FormulaC96H114Br2N6
Molecular Weight1511.82 g/mol
Exact Mass1508.75
IUPAC Name2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(CCCC)cc7)nc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(Br)ccc7-8)n6)cc5)cc4)n3)cc21
InChIInChI=1S/C96H114Br2N6/c1-7-13-19-23-27-31-61-95(62-32-28-24-20-14-8-2)85-65-77(53-57-81(85)83-59-55-79(97)67-87(83)95)93-101-89(73-41-37-69(38-42-73)35-17-11-5)99-91(103-93)75-49-45-71(46-50-75)72-47-51-76(52-48-72)92-100-90(74-43-39-70(40-44-74)36-18-12-6)102-94(104-92)78-54-58-82-84-60-56-80(98)68-88(84)96(86(82)66-78,63-33-29-25-21-15-9-3)64-34-30-26-22-16-10-4/h37-60,65-68H,7-36,61-64H2,1-6H3
InChIKeyBVWYGLQHNHZSAT-UHFFFAOYSA-N
XLogP29.47
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001511.82
LogP ≤ 529.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine (CID 88531614) is 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(CCCC)cc7)nc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(Br)ccc7-8)n6)cc5)cc4)n3)cc21.
What is the InChIKey of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine?
The InChIKey is BVWYGLQHNHZSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H114Br2N6/c1-7-13-19-23-27-31-61-95(62-32-28-24-20-14-8-2)85-65-77(53-57-81(85)83-59-55-79(97)67-87(83)95)93-101-89(73-41-37-69(38-42-73)35-17-11-5)99-91(103-93)75-49-45-71(46-50-75)72-47-51-76(52-48-72)92-100-90(74-43-39-70(40-44-74)36-18-12-6)102-94(104-92)78-54-58-82-84-60-56-80(98)68-88(84)96(86(82)66-78,63-33-29-25-21-15-9-3)64-34-30-26-22-16-10-4/h37-60,65-68H,7-36,61-64H2,1-6H3.
What are the key properties of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine?
2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine has a molecular weight of 1511.82 g/mol, XLogP of 29.47, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-[4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-(4-butylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88531614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).