7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene

C44H38B2N10O4 — CID 160966252

About 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene

7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene (PubChem CID 160966252) has the molecular formula C44H38B2N10O4 and a molecular weight of 792.48 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene
• PubChem CID: 160966252
• Molecular Formula: C44H38B2N10O4
• Molecular Weight: 792.48 g/mol
• Exact Mass: 792.33
• IUPAC Name: 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene
• SMILES: CN1C=CN(c2ccc3c(c2)B2c4cc(N5C=CN(C)C5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3C=CN(C)C3)cc2B6c2cc(N3C=CN(C)C3)ccc2O5)C1
• InChI: InChI=1S/C44H38B2N10O4/c1-49-9-13-53(23-49)27-5-7-35-31(17-27)45-33-19-29(55-15-11-51(3)25-55)21-47-43(33)59-41-37(45)39(57-35)42-38-40(41)58-36-8-6-28(54-14-10-50(2)24-54)18-32(36)46(38)34-20-30(22-48-44(34)60-42)56-16-12-52(4)26-56/h5-22H,23-26H2,1-4H3
• InChIKey: JHTJSYKSNGXKRG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 88.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The IUPAC name of 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene (CID 160966252) is 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene.

What is the SMILES notation for 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The canonical SMILES for 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene is CN1C=CN(c2ccc3c(c2)B2c4cc(N5C=CN(C)C5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3C=CN(C)C3)cc2B6c2cc(N3C=CN(C)C3)ccc2O5)C1.

What is the InChIKey of 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?

The InChIKey is JHTJSYKSNGXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38B2N10O4/c1-49-9-13-53(23-49)27-5-7-35-31(17-27)45-33-19-29(55-15-11-51(3)25-55)21-47-43(33)59-41-37(45)39(57-35)42-38-40(41)58-36-8-6-28(54-14-10-50(2)24-54)18-32(36)46(38)34-20-30(22-48-44(34)60-42)56-16-12-52(4)26-56/h5-22H,23-26H2,1-4H3.

What are the key properties of 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene?

7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene has a molecular weight of 792.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7,13,24,30-tetrakis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetraoxa-5,22-diaza-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),4,6,8,11(16),12,14,18,21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 160966252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).