1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane

C42H63N3 — CID 20681040

IUPAC1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)CCN(c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C42H63N3/c1-28(2)34-16-13-17-35(29(3)4)40(34)43-22-24-44(41-36(30(5)6)18-14-19-37(41)31(7)8)26-27-45(25-23-43)42-38(32(9)10)20-15-21-39(42)33(11)12/h13-21,28-33H,22-27H2,1-12H3
InChIKeyLVVATCNQHWDLST-UHFFFAOYSA-N
MW609.99 g/mol
LogP11.26
Rot. Bonds9

About 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane

1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane (PubChem CID 20681040) has the molecular formula C42H63N3 and a molecular weight of 609.99 g/mol. Its IUPAC name is 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
PubChem CID20681040
Molecular FormulaC42H63N3
Molecular Weight609.99 g/mol
Exact Mass609.50
IUPAC Name1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)CCN(c2c(C(C)C)cccc2C(C)C)CC1
InChIInChI=1S/C42H63N3/c1-28(2)34-16-13-17-35(29(3)4)40(34)43-22-24-44(41-36(30(5)6)18-14-19-37(41)31(7)8)26-27-45(25-23-43)42-38(32(9)10)20-15-21-39(42)33(11)12/h13-21,28-33H,22-27H2,1-12H3
InChIKeyLVVATCNQHWDLST-UHFFFAOYSA-N
XLogP11.26
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.99
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
CID 102596424
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
1-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-2,6-di(propan-2-yl)phenyl]imidazolidine
CID 141260478
2-methyl-1-[4-(2-methyl-6-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076400
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]imidazolidin-1-yl]-3,3-dimethylbutan-1-ol
CID 134943461
4-[2,6-di(propan-2-yl)phenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105129
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-ethylimidazolidine
CID 129027447
CID 71560960
CID 71560960
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597

Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane?
The IUPAC name of 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane (CID 20681040) is 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane.
What is the SMILES notation for 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane?
The canonical SMILES for 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane is CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)CCN(c2c(C(C)C)cccc2C(C)C)CC1.
What is the InChIKey of 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane?
The InChIKey is LVVATCNQHWDLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N3/c1-28(2)34-16-13-17-35(29(3)4)40(34)43-22-24-44(41-36(30(5)6)18-14-19-37(41)31(7)8)26-27-45(25-23-43)42-38(32(9)10)20-15-21-39(42)33(11)12/h13-21,28-33H,22-27H2,1-12H3.
What are the key properties of 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane?
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane has a molecular weight of 609.99 g/mol, XLogP of 11.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane is sourced from PubChem (CID 20681040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).