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

C84H106Br2N6 — CID 88531802

IUPAC2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(Br)ccc5-6)n4)n3)cc21
InChIInChI=1S/C84H106Br2N6/c1-7-13-19-23-27-31-53-83(54-32-28-24-20-14-8-2)73-57-65(45-49-69(73)71-51-47-67(85)59-75(71)83)79-87-77(63-41-37-61(38-42-63)35-17-11-5)89-81(91-79)82-90-78(64-43-39-62(40-44-64)36-18-12-6)88-80(92-82)66-46-50-70-72-52-48-68(86)60-76(72)84(74(70)58-66,55-33-29-25-21-15-9-3)56-34-30-26-22-16-10-4/h37-52,57-60H,7-36,53-56H2,1-6H3
InChIKeyCMHJNVUZWGLRHC-UHFFFAOYSA-N
MW1359.62 g/mol
LogP26.14
Rot. Bonds39

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

2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine (PubChem CID 88531802) has the molecular formula C84H106Br2N6 and a molecular weight of 1359.62 g/mol. Its IUPAC name is 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine
PubChem CID88531802
Molecular FormulaC84H106Br2N6
Molecular Weight1359.62 g/mol
Exact Mass1356.68
IUPAC Name2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(Br)ccc5-6)n4)n3)cc21
InChIInChI=1S/C84H106Br2N6/c1-7-13-19-23-27-31-53-83(54-32-28-24-20-14-8-2)73-57-65(45-49-69(73)71-51-47-67(85)59-75(71)83)79-87-77(63-41-37-61(38-42-63)35-17-11-5)89-81(91-79)82-90-78(64-43-39-62(40-44-64)36-18-12-6)88-80(92-82)66-46-50-70-72-52-48-68(86)60-76(72)84(74(70)58-66,55-33-29-25-21-15-9-3)56-34-30-26-22-16-10-4/h37-52,57-60H,7-36,53-56H2,1-6H3
InChIKeyCMHJNVUZWGLRHC-UHFFFAOYSA-N
XLogP26.14
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001359.62
LogP ≤ 526.14
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-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-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-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine (CID 88531802) is 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4nc(-c5ccc(CCCC)cc5)nc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(Br)ccc5-6)n4)n3)cc21.
What is the InChIKey of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine?
The InChIKey is CMHJNVUZWGLRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H106Br2N6/c1-7-13-19-23-27-31-53-83(54-32-28-24-20-14-8-2)73-57-65(45-49-69(73)71-51-47-67(85)59-75(71)83)79-87-77(63-41-37-61(38-42-63)35-17-11-5)89-81(91-79)82-90-78(64-43-39-62(40-44-64)36-18-12-6)88-80(92-82)66-46-50-70-72-52-48-68(86)60-76(72)84(74(70)58-66,55-33-29-25-21-15-9-3)56-34-30-26-22-16-10-4/h37-52,57-60H,7-36,53-56H2,1-6H3.
What are the key properties of 2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine?
2-(7-bromo-9,9-dioctylfluoren-2-yl)-4-[4-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine has a molecular weight of 1359.62 g/mol, XLogP of 26.14, 39 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-(7-bromo-9,9-dioctylfluoren-2-yl)-6-(4-butylphenyl)-1,3,5-triazin-2-yl]-6-(4-butylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88531802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).