beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)

C44H32BeN2O2 — CID 58050069

IUPACberyllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)
SMILESCC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.CC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.[Be+2]
InChIInChI=1S/2C22H17NO.Be/c2*1-22(2)17-11-13-7-3-6-10-16(13)21(24)18(17)20-19(22)15-9-5-4-8-14(15)12-23-20;/h2*3-12,24H,1-2H3;/q;;+2/p-2
InChIKeyURXLBALWUUHKRD-UHFFFAOYSA-L
MW629.76 g/mol
LogP9.15
Rot. Bonds

About beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)

beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) (PubChem CID 58050069) has the molecular formula C44H32BeN2O2 and a molecular weight of 629.76 g/mol. Its IUPAC name is beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate).

Molecular Properties

Compound Nameberyllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)
PubChem CID58050069
Molecular FormulaC44H32BeN2O2
Molecular Weight629.76 g/mol
Exact Mass629.26
IUPAC Nameberyllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)
SMILESCC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.CC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.[Be+2]
InChIInChI=1S/2C22H17NO.Be/c2*1-22(2)17-11-13-7-3-6-10-16(13)21(24)18(17)20-19(22)15-9-5-4-8-14(15)12-23-20;/h2*3-12,24H,1-2H3;/q;;+2/p-2
InChIKeyURXLBALWUUHKRD-UHFFFAOYSA-L
XLogP9.15
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)?
The IUPAC name of beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) (CID 58050069) is beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate).
What is the SMILES notation for beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)?
The canonical SMILES for beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) is CC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.CC1(C)c2cc3ccccc3c([O-])c2-c2ncc3ccccc3c21.[Be+2].
What is the InChIKey of beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)?
The InChIKey is URXLBALWUUHKRD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H17NO.Be/c2*1-22(2)17-11-13-7-3-6-10-16(13)21(24)18(17)20-19(22)15-9-5-4-8-14(15)12-23-20;/h2*3-12,24H,1-2H3;/q;;+2/p-2.
What are the key properties of beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate)?
beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) has a molecular weight of 629.76 g/mol, XLogP of 9.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(12,12-dimethyl-21-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-3-olate) is sourced from PubChem (CID 58050069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).