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

C30H21BeNO+2 — CID 58050044

IUPACberyllium 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
SMILESCC1(C)c2c([nH+]cc3cc4ccccc4cc23)-c2c([O-])cc3ccc4ccccc4c3c21.[Be+2]
InChIInChI=1S/C30H21NO.Be/c1-30(2)27-23-14-19-9-4-3-8-18(19)13-21(23)16-31-29(27)26-24(32)15-20-12-11-17-7-5-6-10-22(17)25(20)28(26)30;/h3-16,32H,1-2H3;/q;+2
InChIKeyVMYBOWOFYOUHEK-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.11
Rot. Bonds

About 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

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 (PubChem CID 58050044) has the molecular formula C30H21BeNO+2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameberyllium 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
PubChem CID58050044
Molecular FormulaC30H21BeNO+2
Molecular Weight420.52 g/mol
Exact Mass420.17
IUPAC Nameberyllium 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
SMILESCC1(C)c2c([nH+]cc3cc4ccccc4cc23)-c2c([O-])cc3ccc4ccccc4c3c21.[Be+2]
InChIInChI=1S/C30H21NO.Be/c1-30(2)27-23-14-19-9-4-3-8-18(19)13-21(23)16-31-29(27)26-24(32)15-20-12-11-17-7-5-6-10-22(17)25(20)28(26)30;/h3-16,32H,1-2H3;/q;+2
InChIKeyVMYBOWOFYOUHEK-UHFFFAOYSA-N
XLogP6.11
TPSA37.20 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 136012940
5,5-Dibutyl-2-(4-fluoro-3-isoquinolin-3-ylphenyl)indeno[1,2-b]pyridin-9-ol
CID 136012952
Beryllium 7-naphthalen-1-ylbenzo[h]quinolin-1-ium-10-olate
CID 20606747
Beryllium 7-(4-naphthalen-1-ylnaphthalen-1-yl)benzo[h]quinolin-1-ium-10-olate
CID 20606749
Lithium 1-pyridin-1-ium-2-ylnaphthalen-2-olate
CID 57730912
23,23-Dimethyl-15-oxa-13-azoniahexacyclo[18.2.1.02,11.03,8.013,22.016,21]tricosa-1,3,5,7,9,11,13(22),16,18,20-decaene
CID 58049916
31,31-Dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.019,24]hentriaconta-1,3,5,7,9,11,13(30),16(29),17,19,21,23,25,27-tetradecaene
CID 58049917
23,23-Dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.03,12.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene
CID 58049918
31,31-Dimethyl-15-oxa-13-azoniaoctacyclo[26.2.1.02,11.04,9.013,30.016,29.017,26.020,25]hentriaconta-1(30),2,4,6,8,10,12,16,18,20,22,24,26,28-tetradecaene
CID 58049925
27,27-Dimethyl-15-oxa-13-azoniaheptacyclo[22.2.1.02,11.03,8.013,26.016,25.017,22]heptacosa-1,3,5,7,9,11,13(26),16(25),17,19,21,23-dodecaene
CID 58049927
27,27-Dimethyl-11-oxa-9-azoniaheptacyclo[22.2.1.02,7.09,26.012,25.013,22.014,19]heptacosa-1(26),2,4,6,8,12,14,16,18,20,22,24-dodecaene
CID 58049934
23,23-Dimethyl-14-oxa-16-azoniahexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,16,18,20-decaene
CID 58049936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2c([nH+]cc3cc4ccccc4cc23)-c2c([O-])cc3ccc4ccccc4c3c21.[Be+2].
What is the InChIKey of 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?
The InChIKey is VMYBOWOFYOUHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO.Be/c1-30(2)27-23-14-19-9-4-3-8-18(19)13-21(23)16-31-29(27)26-24(32)15-20-12-11-17-7-5-6-10-22(17)25(20)28(26)30;/h3-16,32H,1-2H3;/q;+2.
What are the key properties of 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?
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 has a molecular weight of 420.52 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58050044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).