tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane

C66H63AlO3 — CID 23501597

IUPACtris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane
SMILESCc1ccccc1-c1c(C)cc(C)c(-c2ccccc2C)c1O[Al](Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C)Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C
InChIInChI=1S/3C22H22O.Al/c3*1-14-9-5-7-11-18(14)20-16(3)13-17(4)21(22(20)23)19-12-8-6-10-15(19)2;/h3*5-13,23H,1-4H3;/q;;;+3/p-3
InChIKeyQMYXYRCNLNMRIH-UHFFFAOYSA-K
MW931.21 g/mol
LogP17.91
Rot. Bonds12

About tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane

tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane (PubChem CID 23501597) has the molecular formula C66H63AlO3 and a molecular weight of 931.21 g/mol. Its IUPAC name is tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane.

Molecular Properties

Compound Nametris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane
PubChem CID23501597
Molecular FormulaC66H63AlO3
Molecular Weight931.21 g/mol
Exact Mass930.46
IUPAC Nametris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane
SMILESCc1ccccc1-c1c(C)cc(C)c(-c2ccccc2C)c1O[Al](Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C)Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C
InChIInChI=1S/3C22H22O.Al/c3*1-14-9-5-7-11-18(14)20-16(3)13-17(4)21(22(20)23)19-12-8-6-10-15(19)2;/h3*5-13,23H,1-4H3;/q;;;+3/p-3
InChIKeyQMYXYRCNLNMRIH-UHFFFAOYSA-K
XLogP17.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.21
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
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CID 14228559
7-Hydroxybenzo[a]pyrene
CID 37880
Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-, 1,1',1''-phosphite
CID 111787
Tetrakis(2,4-di-tert-butyl-5-methylphenyl) [1,1'-biphenyl]-2,3-diylbis(phosphonite)
CID 22672285
Phosphorous acid, dinonylphenyl bis(nonylphenyl) ester
CID 3034833
Sodium dianthracen-9-yl phosphate
CID 149016466
Isoplagiochin D
CID 11732630
6-Hydroxybenzo(a)pyrene
CID 36636
Tris(1-(methylphenyl)ethyl)phenol
CID 3019354
(R)-Vanol
CID 5251124
(R)-3,3'-Di-9-anthracenyl-1,1'-bi-2-naphthol
CID 10304836

Frequently Asked Questions

What is the IUPAC name of tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane?
The IUPAC name of tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane (CID 23501597) is tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane.
What is the SMILES notation for tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane?
The canonical SMILES for tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane is Cc1ccccc1-c1c(C)cc(C)c(-c2ccccc2C)c1O[Al](Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C)Oc1c(-c2ccccc2C)c(C)cc(C)c1-c1ccccc1C.
What is the InChIKey of tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane?
The InChIKey is QMYXYRCNLNMRIH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C22H22O.Al/c3*1-14-9-5-7-11-18(14)20-16(3)13-17(4)21(22(20)23)19-12-8-6-10-15(19)2;/h3*5-13,23H,1-4H3;/q;;;+3/p-3.
What are the key properties of tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane?
tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane has a molecular weight of 931.21 g/mol, XLogP of 17.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3,5-dimethyl-2,6-bis(2-methylphenyl)phenoxy]alumane is sourced from PubChem (CID 23501597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).