2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine

C51H81N3 — CID 18454322

IUPAC2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine
SMILESCC(C)(C)C1=CC(CCc2nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)n2)=CC(C(C)(C)C)C1
InChIInChI=1S/C51H81N3/c1-46(2,3)37-25-34(26-38(31-37)47(4,5)6)19-22-43-52-44(23-20-35-27-39(48(7,8)9)32-40(28-35)49(10,11)12)54-45(53-43)24-21-36-29-41(50(13,14)15)33-42(30-36)51(16,17)18/h25-30,37,39,41H,19-24,31-33H2,1-18H3
InChIKeyJZYPFQLHZDGRIJ-UHFFFAOYSA-N
MW736.23 g/mol
LogP14.56
Rot. Bonds9

About 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine

2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine (PubChem CID 18454322) has the molecular formula C51H81N3 and a molecular weight of 736.23 g/mol. Its IUPAC name is 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine
PubChem CID18454322
Molecular FormulaC51H81N3
Molecular Weight736.23 g/mol
Exact Mass735.64
IUPAC Name2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine
SMILESCC(C)(C)C1=CC(CCc2nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)n2)=CC(C(C)(C)C)C1
InChIInChI=1S/C51H81N3/c1-46(2,3)37-25-34(26-38(31-37)47(4,5)6)19-22-43-52-44(23-20-35-27-39(48(7,8)9)32-40(28-35)49(10,11)12)54-45(53-43)24-21-36-29-41(50(13,14)15)33-42(30-36)51(16,17)18/h25-30,37,39,41H,19-24,31-33H2,1-18H3
InChIKeyJZYPFQLHZDGRIJ-UHFFFAOYSA-N
XLogP14.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.23
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine (CID 18454322) is 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine is CC(C)(C)C1=CC(CCc2nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)nc(CCC3=CC(C(C)(C)C)CC(C(C)(C)C)=C3)n2)=CC(C(C)(C)C)C1.
What is the InChIKey of 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine?
The InChIKey is JZYPFQLHZDGRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81N3/c1-46(2,3)37-25-34(26-38(31-37)47(4,5)6)19-22-43-52-44(23-20-35-27-39(48(7,8)9)32-40(28-35)49(10,11)12)54-45(53-43)24-21-36-29-41(50(13,14)15)33-42(30-36)51(16,17)18/h25-30,37,39,41H,19-24,31-33H2,1-18H3.
What are the key properties of 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine?
2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine has a molecular weight of 736.23 g/mol, XLogP of 14.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)ethyl]-1,3,5-triazine is sourced from PubChem (CID 18454322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).