1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium

C46H36B2N8O4+4 — CID 159540255

About 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium

1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium (PubChem CID 159540255) has the molecular formula C46H36B2N8O4+4 and a molecular weight of 786.47 g/mol. Its IUPAC name is 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium
• PubChem CID: 159540255
• Molecular Formula: C46H36B2N8O4+4
• Molecular Weight: 786.47 g/mol
• Exact Mass: 786.30
• IUPAC Name: 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium
• SMILES: C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-n3cc[n+](C)c3)cc2B6c2cc(-n3cc[n+](C)c3)ccc2O5)c1
• InChI: InChI=1S/C46H36B2N8O4/c1-49-13-17-53(25-49)29-5-9-37-33(21-29)47-34-22-30(54-18-14-50(2)26-54)6-10-38(34)58-44-41(47)43(57-37)45-42-46(44)60-40-12-8-32(56-20-16-52(4)28-56)24-36(40)48(42)35-23-31(7-11-39(35)59-45)55-19-15-51(3)27-55/h5-28H,1-4H3/q+4
• InChIKey: PKJOVVXDMMRVLV-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 72.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.47
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium (CID 159540255) is 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium?

The canonical SMILES for 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium is C[n+]1ccn(-c2ccc3c(c2)B2c4cc(-n5cc[n+](C)c5)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-n3cc[n+](C)c3)cc2B6c2cc(-n3cc[n+](C)c3)ccc2O5)c1.

What is the InChIKey of 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium?

The InChIKey is PKJOVVXDMMRVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36B2N8O4/c1-49-13-17-53(25-49)29-5-9-37-33(21-29)47-34-22-30(54-18-14-50(2)26-54)6-10-38(34)58-44-41(47)43(57-37)45-42-46(44)60-40-12-8-32(56-20-16-52(4)28-56)24-36(40)48(42)35-23-31(7-11-39(35)59-45)55-19-15-51(3)27-55/h5-28H,1-4H3/q+4.

What are the key properties of 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium?

1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium has a molecular weight of 786.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[13,24,30-tris(3-methylimidazol-3-ium-1-yl)-3,17,20,34-tetraoxa-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]imidazol-1-ium is sourced from PubChem (CID 159540255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).