aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene

C95H100AlN3O3 — CID 139061365

IUPACaluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene
SMILESCC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.Cc1ccccc1.Cc1ccccc1.[Al+3]
InChIInChI=1S/3C27H29NO.2C7H8.Al/c3*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24;2*1-7-5-3-2-4-6-7;/h3*7-16,29H,1-6H3;2*2-6H,1H3;/q;;;;;+3/p-3
InChIKeyXIUGBYNXJAFUPQ-UHFFFAOYSA-K
MW1358.84 g/mol
LogP23.78
Rot. Bonds3

About aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene

aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene (PubChem CID 139061365) has the molecular formula C95H100AlN3O3 and a molecular weight of 1358.84 g/mol. Its IUPAC name is aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene.

Molecular Properties

Compound Namealuminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene
PubChem CID139061365
Molecular FormulaC95H100AlN3O3
Molecular Weight1358.84 g/mol
Exact Mass1357.76
IUPAC Namealuminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene
SMILESCC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.Cc1ccccc1.Cc1ccccc1.[Al+3]
InChIInChI=1S/3C27H29NO.2C7H8.Al/c3*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24;2*1-7-5-3-2-4-6-7;/h3*7-16,29H,1-6H3;2*2-6H,1H3;/q;;;;;+3/p-3
InChIKeyXIUGBYNXJAFUPQ-UHFFFAOYSA-K
XLogP23.78
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.84
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene?
The IUPAC name of aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene (CID 139061365) is aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene.
What is the SMILES notation for aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene?
The canonical SMILES for aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene is CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c([O-])c(C(C)(C)C)cc2c1.Cc1ccccc1.Cc1ccccc1.[Al+3].
What is the InChIKey of aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene?
The InChIKey is XIUGBYNXJAFUPQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C27H29NO.2C7H8.Al/c3*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24;2*1-7-5-3-2-4-6-7;/h3*7-16,29H,1-6H3;2*2-6H,1H3;/q;;;;;+3/p-3.
What are the key properties of aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene?
aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene has a molecular weight of 1358.84 g/mol, XLogP of 23.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris(3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-olate);toluene is sourced from PubChem (CID 139061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).