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

C48H36BeN2O2 — CID 58050033

IUPACberyllium bis(17,17-dimethyl-14-phenyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
SMILESCC1(C)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].[Be+2]
InChIInChI=1S/2C24H19NO.Be/c2*1-24(2)19-12-16-10-6-7-11-18(16)23(26)21(19)22-20(24)13-17(14-25-22)15-8-4-3-5-9-15;/h2*3-14,26H,1-2H3;/q;;+2/p-2
InChIKeyURBXUVMTQZQDNN-UHFFFAOYSA-L
MW681.84 g/mol
LogP10.18
Rot. Bonds2

About beryllium bis(17,17-dimethyl-14-phenyl-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-14-phenyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) (PubChem CID 58050033) has the molecular formula C48H36BeN2O2 and a molecular weight of 681.84 g/mol. Its IUPAC name is beryllium bis(17,17-dimethyl-14-phenyl-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-14-phenyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
PubChem CID58050033
Molecular FormulaC48H36BeN2O2
Molecular Weight681.84 g/mol
Exact Mass681.29
IUPAC Nameberyllium bis(17,17-dimethyl-14-phenyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate)
SMILESCC1(C)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].[Be+2]
InChIInChI=1S/2C24H19NO.Be/c2*1-24(2)19-12-16-10-6-7-11-18(16)23(26)21(19)22-20(24)13-17(14-25-22)15-8-4-3-5-9-15;/h2*3-14,26H,1-2H3;/q;;+2/p-2
InChIKeyURBXUVMTQZQDNN-UHFFFAOYSA-L
XLogP10.18
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze beryllium bis(17,17-dimethyl-14-phenyl-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-14-phenyl-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-14-phenyl-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-9-olate) (CID 58050033) is beryllium bis(17,17-dimethyl-14-phenyl-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-14-phenyl-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-14-phenyl-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)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].CC1(C)c2cc(-c3ccccc3)cnc2-c2c1cc1ccccc1c2[O-].[Be+2].
What is the InChIKey of beryllium bis(17,17-dimethyl-14-phenyl-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 URBXUVMTQZQDNN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H19NO.Be/c2*1-24(2)19-12-16-10-6-7-11-18(16)23(26)21(19)22-20(24)13-17(14-25-22)15-8-4-3-5-9-15;/h2*3-14,26H,1-2H3;/q;;+2/p-2.
What are the key properties of beryllium bis(17,17-dimethyl-14-phenyl-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-14-phenyl-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 681.84 g/mol, XLogP of 10.18, 2 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-14-phenyl-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 58050033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).