beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)

C36H28BeN2O2 — CID 58050052

IUPACberyllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
SMILESCC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].[Be+2]
InChIInChI=1S/2C18H15NO.Be/c2*1-18(2)13-8-5-9-19-16(13)15-14(18)10-11-6-3-4-7-12(11)17(15)20;/h2*3-10,20H,1-2H3;/q;;+2/p-2
InChIKeyMHLDOHDEYXCLDL-UHFFFAOYSA-L
MW529.64 g/mol
LogP6.85
Rot. Bonds

About beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)

beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) (PubChem CID 58050052) has the molecular formula C36H28BeN2O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate).

Molecular Properties

Compound Nameberyllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
PubChem CID58050052
Molecular FormulaC36H28BeN2O2
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Nameberyllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
SMILESCC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].[Be+2]
InChIInChI=1S/2C18H15NO.Be/c2*1-18(2)13-8-5-9-19-16(13)15-14(18)10-11-6-3-4-7-12(11)17(15)20;/h2*3-10,20H,1-2H3;/q;;+2/p-2
InChIKeyMHLDOHDEYXCLDL-UHFFFAOYSA-L
XLogP6.85
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)?
The IUPAC name of beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) (CID 58050052) is beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate).
What is the SMILES notation for beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)?
The canonical SMILES for beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) is CC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cccnc2-c2c1cc1ccccc1c2[O-].[Be+2].
What is the InChIKey of beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)?
The InChIKey is MHLDOHDEYXCLDL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15NO.Be/c2*1-18(2)13-8-5-9-19-16(13)15-14(18)10-11-6-3-4-7-12(11)17(15)20;/h2*3-10,20H,1-2H3;/q;;+2/p-2.
What are the key properties of beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)?
beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) has a molecular weight of 529.64 g/mol, XLogP of 6.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(17,17-dimethyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) is sourced from PubChem (CID 58050052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).