2,2-bis(2,6-diphenylphenoxy)ethylalumane

C38H31AlO2 — CID 173288308

IUPAC2,2-bis(2,6-diphenylphenoxy)ethylalumane
SMILES[AlH2]CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C38H29O2.Al.2H/c1-28(39-37-33(29-16-6-2-7-17-29)24-14-25-34(37)30-18-8-3-9-19-30)40-38-35(31-20-10-4-11-21-31)26-15-27-36(38)32-22-12-5-13-23-32;;;/h2-28H,1H2;;;
InChIKeyUNVHZGSGXSMSKR-UHFFFAOYSA-N
MW546.65 g/mol
LogP9.19
Rot. Bonds9

About 2,2-bis(2,6-diphenylphenoxy)ethylalumane

2,2-bis(2,6-diphenylphenoxy)ethylalumane (PubChem CID 173288308) has the molecular formula C38H31AlO2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2,2-bis(2,6-diphenylphenoxy)ethylalumane.

Molecular Properties

Compound Name2,2-bis(2,6-diphenylphenoxy)ethylalumane
PubChem CID173288308
Molecular FormulaC38H31AlO2
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name2,2-bis(2,6-diphenylphenoxy)ethylalumane
SMILES[AlH2]CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C38H29O2.Al.2H/c1-28(39-37-33(29-16-6-2-7-17-29)24-14-25-34(37)30-18-8-3-9-19-30)40-38-35(31-20-10-4-11-21-31)26-15-27-36(38)32-22-12-5-13-23-32;;;/h2-28H,1H2;;;
InChIKeyUNVHZGSGXSMSKR-UHFFFAOYSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,6-diphenylphenoxy)ethylalumane?
The IUPAC name of 2,2-bis(2,6-diphenylphenoxy)ethylalumane (CID 173288308) is 2,2-bis(2,6-diphenylphenoxy)ethylalumane.
What is the SMILES notation for 2,2-bis(2,6-diphenylphenoxy)ethylalumane?
The canonical SMILES for 2,2-bis(2,6-diphenylphenoxy)ethylalumane is [AlH2]CC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 2,2-bis(2,6-diphenylphenoxy)ethylalumane?
The InChIKey is UNVHZGSGXSMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29O2.Al.2H/c1-28(39-37-33(29-16-6-2-7-17-29)24-14-25-34(37)30-18-8-3-9-19-30)40-38-35(31-20-10-4-11-21-31)26-15-27-36(38)32-22-12-5-13-23-32;;;/h2-28H,1H2;;;.
What are the key properties of 2,2-bis(2,6-diphenylphenoxy)ethylalumane?
2,2-bis(2,6-diphenylphenoxy)ethylalumane has a molecular weight of 546.65 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,6-diphenylphenoxy)ethylalumane is sourced from PubChem (CID 173288308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).