2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine

C59H42F6N6O2 — CID 162611127

IUPAC2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCN1C(c2ccccc2)=NC(C2=CC=C(Oc3ccc(C(c4ccc(Oc5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)C=CC2)=NC1c1ccccc1
InChIInChI=1S/C59H42F6N6O2/c1-71-55(43-19-10-4-11-20-43)69-54(70-56(71)44-21-12-5-13-22-44)41-23-14-24-47(32-25-41)72-49-35-28-45(29-36-49)57(58(60,61)62,59(63,64)65)46-30-37-50(38-31-46)73-48-33-26-42(27-34-48)53-67-51(39-15-6-2-7-16-39)66-52(68-53)40-17-8-3-9-18-40/h2-22,24-38,55H,23H2,1H3
InChIKeySZWPFLUJLACLNW-UHFFFAOYSA-N
MW981.01 g/mol
LogP14.71
Rot. Bonds12

About 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 162611127) has the molecular formula C59H42F6N6O2 and a molecular weight of 981.01 g/mol. Its IUPAC name is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID162611127
Molecular FormulaC59H42F6N6O2
Molecular Weight981.01 g/mol
Exact Mass980.33
IUPAC Name2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCN1C(c2ccccc2)=NC(C2=CC=C(Oc3ccc(C(c4ccc(Oc5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)C=CC2)=NC1c1ccccc1
InChIInChI=1S/C59H42F6N6O2/c1-71-55(43-19-10-4-11-20-43)69-54(70-56(71)44-21-12-5-13-22-44)41-23-14-24-47(32-25-41)72-49-35-28-45(29-36-49)57(58(60,61)62,59(63,64)65)46-30-37-50(38-31-46)73-48-33-26-42(27-34-48)53-67-51(39-15-6-2-7-16-39)66-52(68-53)40-17-8-3-9-18-40/h2-22,24-38,55H,23H2,1H3
InChIKeySZWPFLUJLACLNW-UHFFFAOYSA-N
XLogP14.71
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.01
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 162611127) is 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine is CN1C(c2ccccc2)=NC(C2=CC=C(Oc3ccc(C(c4ccc(Oc5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)C=CC2)=NC1c1ccccc1.
What is the InChIKey of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SZWPFLUJLACLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42F6N6O2/c1-71-55(43-19-10-4-11-20-43)69-54(70-56(71)44-21-12-5-13-22-44)41-23-14-24-47(32-25-41)72-49-35-28-45(29-36-49)57(58(60,61)62,59(63,64)65)46-30-37-50(38-31-46)73-48-33-26-42(27-34-48)53-67-51(39-15-6-2-7-16-39)66-52(68-53)40-17-8-3-9-18-40/h2-22,24-38,55H,23H2,1H3.
What are the key properties of 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 981.01 g/mol, XLogP of 14.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 162611127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).