1-[13,24,30-tri(imidazol-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]imidazole

C42H24B2N8O4 — CID 159540254

About 1-[13,24,30-tri(imidazol-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]imidazole

1-[13,24,30-tri(imidazol-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]imidazole (PubChem CID 159540254) has the molecular formula C42H24B2N8O4 and a molecular weight of 726.33 g/mol. Its IUPAC name is 1-[13,24,30-tri(imidazol-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]imidazole.

Molecular Properties

• Compound Name: 1-[13,24,30-tri(imidazol-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]imidazole
• PubChem CID: 159540254
• Molecular Formula: C42H24B2N8O4
• Molecular Weight: 726.33 g/mol
• Exact Mass: 726.21
• IUPAC Name: 1-[13,24,30-tri(imidazol-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]imidazole
• SMILES: c1cn(-c2ccc3c(c2)B2c4cc(-n5ccnc5)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-n3ccnc3)cc2B6c2cc(-n3ccnc3)ccc2O5)cn1
• InChI: InChI=1S/C42H24B2N8O4/c1-5-33-29(17-25(1)49-13-9-45-21-49)43-30-18-26(50-14-10-46-22-50)2-6-34(30)55-41-37(43)39(53-33)40-38-42(41)56-36-8-4-28(52-16-12-48-24-52)20-32(36)44(38)31-19-27(3-7-35(31)54-40)51-15-11-47-23-51/h1-24H
• InChIKey: ZWIFLLZVIQFLDL-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 108.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.33
LogP ≤ 5	3.88
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-[13,24,30-tri(imidazol-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]imidazole?

The IUPAC name of 1-[13,24,30-tri(imidazol-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]imidazole (CID 159540254) is 1-[13,24,30-tri(imidazol-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]imidazole.

What is the SMILES notation for 1-[13,24,30-tri(imidazol-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]imidazole?

The canonical SMILES for 1-[13,24,30-tri(imidazol-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]imidazole is c1cn(-c2ccc3c(c2)B2c4cc(-n5ccnc5)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-n3ccnc3)cc2B6c2cc(-n3ccnc3)ccc2O5)cn1.

What is the InChIKey of 1-[13,24,30-tri(imidazol-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]imidazole?

The InChIKey is ZWIFLLZVIQFLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24B2N8O4/c1-5-33-29(17-25(1)49-13-9-45-21-49)43-30-18-26(50-14-10-46-22-50)2-6-34(30)55-41-37(43)39(53-33)40-38-42(41)56-36-8-4-28(52-16-12-48-24-52)20-32(36)44(38)31-19-27(3-7-35(31)54-40)51-15-11-47-23-51/h1-24H.

What are the key properties of 1-[13,24,30-tri(imidazol-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]imidazole?

1-[13,24,30-tri(imidazol-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]imidazole has a molecular weight of 726.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13,24,30-tri(imidazol-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]imidazole is sourced from PubChem (CID 159540254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).