beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane

C95H77BeN3O3+4 — CID 157224352

About beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane

beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane (PubChem CID 157224352) has the molecular formula C95H77BeN3O3+4 and a molecular weight of 1317.69 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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane.

Molecular Properties

• Compound Name: beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane
• PubChem CID: 157224352
• Molecular Formula: C95H77BeN3O3+4
• Molecular Weight: 1317.69 g/mol
• Exact Mass: 1316.61
• IUPAC Name: beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane
• SMILES: C.C.C.CC1(C)c2c([nH+]cc3cc4ccccc4cc23)-c2c([O-])cc3ccc4ccccc4c3c21.CC1(C)c2cc3c4ccccc4ccc3[n+]3c2-c2c(cc4ccc5ccccc5c4c21)OC3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4ccc5ccccc5c4c21)OC3.[Be+2]
• InChI: InChI=1S/2C31H22NO.C30H21NO.3CH4.Be/c1-31(2)24-15-21-14-12-19-8-4-6-10-23(19)29(21)32-17-33-25-16-20-13-11-18-7-3-5-9-22(18)26(20)28(31)27(25)30(24)32;1-31(2)24-16-23-21-9-5-3-7-18(21)13-14-25(23)32-17-33-26-15-20-12-11-19-8-4-6-10-22(19)27(20)29(31)28(26)30(24)32;1-30(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;;;;/h2*3-16H,17H2,1-2H3;3-16,32H,1-2H3;3*1H4;/q2*+1;;;;;+2
• InChIKey: SJIDYCIIJYAZBF-UHFFFAOYSA-N
• XLogP: 22.51
• TPSA: 63.42 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.69
LogP ≤ 5	22.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane?

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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane (CID 157224352) is beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane.

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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane?

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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane is C.C.C.CC1(C)c2c([nH+]cc3cc4ccccc4cc23)-c2c([O-])cc3ccc4ccccc4c3c21.CC1(C)c2cc3c4ccccc4ccc3[n+]3c2-c2c(cc4ccc5ccccc5c4c21)OC3.CC1(C)c2cc3ccc4ccccc4c3[n+]3c2-c2c(cc4ccc5ccccc5c4c21)OC3.[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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane?

The InChIKey is SJIDYCIIJYAZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H22NO.C30H21NO.3CH4.Be/c1-31(2)24-15-21-14-12-19-8-4-6-10-23(19)29(21)32-17-33-25-16-20-13-11-18-7-3-5-9-22(18)26(20)28(31)27(25)30(24)32;1-31(2)24-16-23-21-9-5-3-7-18(21)13-14-25(23)32-17-33-26-15-20-12-11-19-8-4-6-10-22(19)27(20)29(31)28(26)30(24)32;1-30(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;;;;/h2*3-16H,17H2,1-2H3;3-16,32H,1-2H3;3*1H4;/q2*+1;;;;;+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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane?

beryllium;16,16-dimethyl-3-azoniaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.019,24]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane has a molecular weight of 1317.69 g/mol, XLogP of 22.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 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),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaen-29-olate;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.018,23]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;31,31-dimethyl-14-oxa-16-azoniaoctacyclo[26.2.1.02,11.03,8.013,30.016,29.017,26.020,25]hentriaconta-1,3,5,7,9,11,13(30),16,18,20,22,24,26,28-tetradecaene;methane is sourced from PubChem (CID 157224352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).