2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine

C78H86Br2N6 — CID 123413806

IUPAC2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C=CCCCCCc4cc(Br)c(CCCCCC=Cc5ccc(-c6nc(-c7ccc(C(C)(C)C)cc7)nc(-c7ccc(C(C)(C)C)cc7)n6)cc5)cc4Br)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C78H86Br2N6/c1-75(2,3)63-43-35-57(36-44-63)71-81-69(82-72(85-71)58-37-45-64(46-38-58)76(4,5)6)55-31-27-53(28-32-55)23-19-15-13-17-21-25-61-51-68(80)62(52-67(61)79)26-22-18-14-16-20-24-54-29-33-56(34-30-54)70-83-73(59-39-47-65(48-40-59)77(7,8)9)86-74(84-70)60-41-49-66(50-42-60)78(10,11)12/h19-20,23-24,27-52H,13-18,21-22,25-26H2,1-12H3
InChIKeyJYUNZPPXQHAFER-UHFFFAOYSA-N
MW1267.40 g/mol
LogP22.41
Rot. Bonds20

About 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine

2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine (PubChem CID 123413806) has the molecular formula C78H86Br2N6 and a molecular weight of 1267.40 g/mol. Its IUPAC name is 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
PubChem CID123413806
Molecular FormulaC78H86Br2N6
Molecular Weight1267.40 g/mol
Exact Mass1264.53
IUPAC Name2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C=CCCCCCc4cc(Br)c(CCCCCC=Cc5ccc(-c6nc(-c7ccc(C(C)(C)C)cc7)nc(-c7ccc(C(C)(C)C)cc7)n6)cc5)cc4Br)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C78H86Br2N6/c1-75(2,3)63-43-35-57(36-44-63)71-81-69(82-72(85-71)58-37-45-64(46-38-58)76(4,5)6)55-31-27-53(28-32-55)23-19-15-13-17-21-25-61-51-68(80)62(52-67(61)79)26-22-18-14-16-20-24-54-29-33-56(34-30-54)70-83-73(59-39-47-65(48-40-59)77(7,8)9)86-74(84-70)60-41-49-66(50-42-60)78(10,11)12/h19-20,23-24,27-52H,13-18,21-22,25-26H2,1-12H3
InChIKeyJYUNZPPXQHAFER-UHFFFAOYSA-N
XLogP22.41
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.40
LogP ≤ 522.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(3'-Bromo-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 90135706
4,4'-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)-1,1'-biphenyl
CID 22598582
2,4-Di(4-biphenylyl)-6-(3-bromophenyl)-1,3,5-triazine
CID 90401467
2-[3-[4,6-Bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 137420745
2-[4-[4-[4,6-Bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 140163846
2-[4-[2-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158369392
2-Cyclohexyl-4-phenyl-6-[4-[2,4,6-tris(4-bromophenyl)-3,5-bis[4-(4-cyclohexyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 162418341
2-[4-[2-(4-Bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158434657
2-[4-[4-[2-[4-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159339093
2-[4-[2-[4-[4,6-Bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 161085347
2-([1,1'-Biphenyl]-4-yl)-4-(5-bromo-2-fluorophenyl)-6-phenyl-1,3,5-triazine
CID 168451211
2-[4-[4-[4,6-Bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 20652057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine (CID 123413806) is 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C=CCCCCCc4cc(Br)c(CCCCCC=Cc5ccc(-c6nc(-c7ccc(C(C)(C)C)cc7)nc(-c7ccc(C(C)(C)C)cc7)n6)cc5)cc4Br)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The InChIKey is JYUNZPPXQHAFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H86Br2N6/c1-75(2,3)63-43-35-57(36-44-63)71-81-69(82-72(85-71)58-37-45-64(46-38-58)76(4,5)6)55-31-27-53(28-32-55)23-19-15-13-17-21-25-61-51-68(80)62(52-67(61)79)26-22-18-14-16-20-24-54-29-33-56(34-30-54)70-83-73(59-39-47-65(48-40-59)77(7,8)9)86-74(84-70)60-41-49-66(50-42-60)78(10,11)12/h19-20,23-24,27-52H,13-18,21-22,25-26H2,1-12H3.
What are the key properties of 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine has a molecular weight of 1267.40 g/mol, XLogP of 22.41, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[7-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]hept-6-enyl]-2,5-dibromophenyl]hept-1-enyl]phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine is sourced from PubChem (CID 123413806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).