2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane

C27H23AlO2 — CID 16688767

IUPAC2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
SMILESC[Al]1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H20O2.CH3.Al/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;;/h1-20H;1H3;/q-2;;+2
InChIKeyPAQISRUEYTWWER-UHFFFAOYSA-N
MW406.46 g/mol
LogP6.04
Rot. Bonds4

About 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane

2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane (PubChem CID 16688767) has the molecular formula C27H23AlO2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane.

Molecular Properties

Compound Name2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
PubChem CID16688767
Molecular FormulaC27H23AlO2
Molecular Weight406.46 g/mol
Exact Mass406.15
IUPAC Name2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane
SMILESC[Al]1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H20O2.CH3.Al/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;;/h1-20H;1H3;/q-2;;+2
InChIKeyPAQISRUEYTWWER-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3,6-dimethyl-2,3a,5,6a-tetraphenylfuro[3,2-b]furan
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4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-ium 2-oxide
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(2S)-2-methyl-2-phenyloxirane
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[(2R)-2-methyl-3,3-diphenyloxiran-2-yl]-phenylmethanone
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3-ethyl-3,4-dimethyl-2,2-diphenyloxetane
CID 165355883
4-methyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane?
The IUPAC name of 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane (CID 16688767) is 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane.
What is the SMILES notation for 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane?
The canonical SMILES for 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane is C[Al]1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane?
The InChIKey is PAQISRUEYTWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2.CH3.Al/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24;;/h1-20H;1H3;/q-2;;+2.
What are the key properties of 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane?
2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane has a molecular weight of 406.46 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4,5,5-tetraphenyl-1,3,2-dioxalumolane is sourced from PubChem (CID 16688767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).