beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)

C42H30BeN4O2 — CID 58049982

IUPACberyllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)
SMILESCC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.CC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.[Be+2]
InChIInChI=1S/2C21H16N2O.Be/c2*1-21(2)17-14-8-4-3-6-12(14)10-15(24)16(17)20-18(21)19-13(11-23-20)7-5-9-22-19;/h2*3-11,24H,1-2H3;/q;;+2/p-2
InChIKeyNBTUNMWRMISPMT-UHFFFAOYSA-L
MW631.74 g/mol
LogP7.95
Rot. Bonds

About beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)

beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) (PubChem CID 58049982) has the molecular formula C42H30BeN4O2 and a molecular weight of 631.74 g/mol. Its IUPAC name is beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate).

Molecular Properties

Compound Nameberyllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)
PubChem CID58049982
Molecular FormulaC42H30BeN4O2
Molecular Weight631.74 g/mol
Exact Mass631.25
IUPAC Nameberyllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)
SMILESCC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.CC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.[Be+2]
InChIInChI=1S/2C21H16N2O.Be/c2*1-21(2)17-14-8-4-3-6-12(14)10-15(24)16(17)20-18(21)19-13(11-23-20)7-5-9-22-19;/h2*3-11,24H,1-2H3;/q;;+2/p-2
InChIKeyNBTUNMWRMISPMT-UHFFFAOYSA-L
XLogP7.95
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) with MolForge

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Related Compounds

Beryllium bis(17,17-dimethyl-6,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-9-olate)
CID 58049922
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
Beryllium bis(5,5-dimethyl-3-naphthalen-1-ylindeno[1,2-b]pyridin-9-olate)
CID 58049963
Beryllium bis(5,5-dimethylindeno[1,2-b]pyridin-9-olate)
CID 58049972
Beryllium 25,25-dimethyl-16-azoniahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-olate
CID 58050024
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
Beryllium 16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2(15),3,5,7,9,11,13,17,19,21,23,25,27-tetradecaen-29-olate
CID 58050044
Beryllium bis(12,12-dimethyl-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-21-olate)
CID 58050050
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
Beryllium 25,25-dimethyl-13-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-16-olate
CID 58050066
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
Beryllium bis(11,11-dimethylindeno[1,2-c]isoquinolin-7-olate)
CID 58050086

Frequently Asked Questions

What is the IUPAC name of beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)?
The IUPAC name of beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) (CID 58049982) is beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate).
What is the SMILES notation for beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)?
The canonical SMILES for beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) is CC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.CC1(C)c2c(c([O-])cc3ccccc23)-c2ncc3cccnc3c21.[Be+2].
What is the InChIKey of beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)?
The InChIKey is NBTUNMWRMISPMT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H16N2O.Be/c2*1-21(2)17-14-8-4-3-6-12(14)10-15(24)16(17)20-18(21)19-13(11-23-20)7-5-9-22-19;/h2*3-11,24H,1-2H3;/q;;+2/p-2.
What are the key properties of beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate)?
beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) has a molecular weight of 631.74 g/mol, XLogP of 7.95, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(12,12-dimethyl-3,9-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-21-olate) is sourced from PubChem (CID 58049982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).