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-methylphenyl)-1,3,5-triazine

C93H108Br2N6 — CID 147652166

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-methylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(C)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/C93H108Br2N6/c1-7-12-17-21-25-29-58-92(59-30-26-22-18-13-8-2)82-62-74(50-54-78(82)80-56-52-76(94)64-84(80)92)90-98-86(70-38-34-66(6)35-39-70)96-88(100-90)72-46-42-68(43-47-72)69-44-48-73(49-45-69)89-97-87(71-40-36-67(37-41-71)33-16-11-5)99-91(101-89)75-51-55-79-81-57-53-77(95)65-85(81)93(83(79)63-75,60-31-27-23-19-14-9-3)61-32-28-24-20-15-10-4/h34-57,62-65H,7-33,58-61H2,1-6H3
InChIKeyGJSDQJKRQUKVLC-UHFFFAOYSA-N
MW1469.74 g/mol
LogP28.44
Rot. Bonds38

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-methylphenyl)-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-methylphenyl)-1,3,5-triazine (PubChem CID 147652166) has the molecular formula C93H108Br2N6 and a molecular weight of 1469.74 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-methylphenyl)-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-methylphenyl)-1,3,5-triazine
PubChem CID147652166
Molecular FormulaC93H108Br2N6
Molecular Weight1469.74 g/mol
Exact Mass1466.70
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-methylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(C)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/C93H108Br2N6/c1-7-12-17-21-25-29-58-92(59-30-26-22-18-13-8-2)82-62-74(50-54-78(82)80-56-52-76(94)64-84(80)92)90-98-86(70-38-34-66(6)35-39-70)96-88(100-90)72-46-42-68(43-47-72)69-44-48-73(49-45-69)89-97-87(71-40-36-67(37-41-71)33-16-11-5)99-91(101-89)75-51-55-79-81-57-53-77(95)65-85(81)93(83(79)63-75,60-31-27-23-19-14-9-3)61-32-28-24-20-15-10-4/h34-57,62-65H,7-33,58-61H2,1-6H3
InChIKeyGJSDQJKRQUKVLC-UHFFFAOYSA-N
XLogP28.44
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.74
LogP ≤ 528.44
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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3,5-triazine (CID 147652166) 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-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(C)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-methylphenyl)-1,3,5-triazine?
The InChIKey is GJSDQJKRQUKVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H108Br2N6/c1-7-12-17-21-25-29-58-92(59-30-26-22-18-13-8-2)82-62-74(50-54-78(82)80-56-52-76(94)64-84(80)92)90-98-86(70-38-34-66(6)35-39-70)96-88(100-90)72-46-42-68(43-47-72)69-44-48-73(49-45-69)89-97-87(71-40-36-67(37-41-71)33-16-11-5)99-91(101-89)75-51-55-79-81-57-53-77(95)65-85(81)93(83(79)63-75,60-31-27-23-19-14-9-3)61-32-28-24-20-15-10-4/h34-57,62-65H,7-33,58-61H2,1-6H3.
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-methylphenyl)-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-methylphenyl)-1,3,5-triazine has a molecular weight of 1469.74 g/mol, XLogP of 28.44, 38 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-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 147652166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).