beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)

C34H26BeN4O2 — CID 58049939

IUPACberyllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)
SMILESCC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.CC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.[Be+2]
InChIInChI=1S/2C17H14N2O.Be/c2*1-17(2)14-11-6-4-3-5-10(11)9-12(20)13(14)15-16(17)19-8-7-18-15;/h2*3-9,20H,1-2H3;/q;;+2/p-2
InChIKeyCPSOPKGGBACPQF-UHFFFAOYSA-L
MW531.62 g/mol
LogP5.64
Rot. Bonds

About beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)

beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) (PubChem CID 58049939) has the molecular formula C34H26BeN4O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate).

Molecular Properties

Compound Nameberyllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)
PubChem CID58049939
Molecular FormulaC34H26BeN4O2
Molecular Weight531.62 g/mol
Exact Mass531.22
IUPAC Nameberyllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)
SMILESCC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.CC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.[Be+2]
InChIInChI=1S/2C17H14N2O.Be/c2*1-17(2)14-11-6-4-3-5-10(11)9-12(20)13(14)15-16(17)19-8-7-18-15;/h2*3-9,20H,1-2H3;/q;;+2/p-2
InChIKeyCPSOPKGGBACPQF-UHFFFAOYSA-L
XLogP5.64
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)?
The IUPAC name of beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) (CID 58049939) is beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate).
What is the SMILES notation for beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)?
The canonical SMILES for beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) is CC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.CC1(C)c2nccnc2-c2c([O-])cc3ccccc3c21.[Be+2].
What is the InChIKey of beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)?
The InChIKey is CPSOPKGGBACPQF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H14N2O.Be/c2*1-17(2)14-11-6-4-3-5-10(11)9-12(20)13(14)15-16(17)19-8-7-18-15;/h2*3-9,20H,1-2H3;/q;;+2/p-2.
What are the key properties of beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate)?
beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) has a molecular weight of 531.62 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(17,17-dimethyl-12,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-9-olate) is sourced from PubChem (CID 58049939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).