1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane

C39H60Al3N3 — CID 16714946

IUPAC1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
SMILESCC(C)c1cccc(C(C)C)c1N1[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al]1C
InChIInChI=1S/3C12H17N.3CH3.3Al/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;;;/h3*5-9H,1-4H3;3*1H3;;;
InChIKeyNKYGOWBFHWPKRC-UHFFFAOYSA-N
MW651.88 g/mol
LogP11.61
Rot. Bonds9

About 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane

1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane (PubChem CID 16714946) has the molecular formula C39H60Al3N3 and a molecular weight of 651.88 g/mol. Its IUPAC name is 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane.

Molecular Properties

Compound Name1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
PubChem CID16714946
Molecular FormulaC39H60Al3N3
Molecular Weight651.88 g/mol
Exact Mass651.42
IUPAC Name1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
SMILESCC(C)c1cccc(C(C)C)c1N1[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al]1C
InChIInChI=1S/3C12H17N.3CH3.3Al/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;;;/h3*5-9H,1-4H3;3*1H3;;;
InChIKeyNKYGOWBFHWPKRC-UHFFFAOYSA-N
XLogP11.61
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
CID 122202965
2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
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
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]phosphanylidene]phosphane
CID 132942700
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
[1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethylimidazol-2-ylidene]copper
CID 177472224

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane?
The IUPAC name of 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane (CID 16714946) is 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane.
What is the SMILES notation for 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane?
The canonical SMILES for 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane is CC(C)c1cccc(C(C)C)c1N1[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al](C)N(c2c(C(C)C)cccc2C(C)C)[Al]1C.
What is the InChIKey of 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane?
The InChIKey is NKYGOWBFHWPKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H17N.3CH3.3Al/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;;;/h3*5-9H,1-4H3;3*1H3;;;.
What are the key properties of 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane?
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane has a molecular weight of 651.88 g/mol, XLogP of 11.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane is sourced from PubChem (CID 16714946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).