1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole

C46H32B2N8O4 — CID 159031671

About 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole

1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole (PubChem CID 159031671) has the molecular formula C46H32B2N8O4 and a molecular weight of 782.44 g/mol. Its IUPAC name is 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole
• PubChem CID: 159031671
• Molecular Formula: C46H32B2N8O4
• Molecular Weight: 782.44 g/mol
• Exact Mass: 782.27
• IUPAC Name: 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole
• SMILES: Cn1ccnc1-c1ccc2c(c1)B1c3cc(-c4nccn4C)ccc3Oc3c4c5c(c(c31)O2)Oc1ccc(-c2nccn2C)cc1B5c1cc(-c2nccn2C)ccc1O4
• InChI: InChI=1S/C46H32B2N8O4/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3/h5-24H,1-4H3
• InChIKey: AQPLHXOJTIDGDL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 108.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.44
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole?

The IUPAC name of 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole (CID 159031671) is 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole.

What is the SMILES notation for 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole?

The canonical SMILES for 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole is Cn1ccnc1-c1ccc2c(c1)B1c3cc(-c4nccn4C)ccc3Oc3c4c5c(c(c31)O2)Oc1ccc(-c2nccn2C)cc1B5c1cc(-c2nccn2C)ccc1O4.

What is the InChIKey of 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole?

The InChIKey is AQPLHXOJTIDGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32B2N8O4/c1-53-17-13-49-43(53)25-5-9-33-29(21-25)47-30-22-26(44-50-14-18-54(44)2)6-10-34(30)58-40-37(47)39(57-33)41-38-42(40)60-36-12-8-28(46-52-16-20-56(46)4)24-32(36)48(38)31-23-27(7-11-35(31)59-41)45-51-15-19-55(45)3/h5-24H,1-4H3.

What are the key properties of 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole?

1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole has a molecular weight of 782.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[13,24,30-tris(1-methylimidazol-2-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]imidazole is sourced from PubChem (CID 159031671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).