1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole

C62H40B2N8O4 — CID 159031672

About 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole

1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole (PubChem CID 159031672) has the molecular formula C62H40B2N8O4 and a molecular weight of 982.68 g/mol. Its IUPAC name is 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole
• PubChem CID: 159031672
• Molecular Formula: C62H40B2N8O4
• Molecular Weight: 982.68 g/mol
• Exact Mass: 982.34
• IUPAC Name: 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole
• SMILES: Cn1c(-c2ccc3c(c2)B2c4cc(-c5nc6ccccc6n5C)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-c3nc4ccccc4n3C)cc2B6c2cc(-c3nc4ccccc4n3C)ccc2O5)nc2ccccc21
• InChI: InChI=1S/C62H40B2N8O4/c1-69-45-17-9-5-13-41(45)65-59(69)33-21-25-49-37(29-33)63-38-30-34(60-66-42-14-6-10-18-46(42)70(60)2)22-26-50(38)74-56-53(63)55(73-49)57-54-58(56)76-52-28-24-36(62-68-44-16-8-12-20-48(44)72(62)4)32-40(52)64(54)39-31-35(23-27-51(39)75-57)61-67-43-15-7-11-19-47(43)71(61)3/h5-32H,1-4H3
• InChIKey: MWEXBGZWYNSJPA-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 108.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.68
LogP ≤ 5	9.36
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-methylbenzimidazol-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]benzimidazole?

The IUPAC name of 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole (CID 159031672) is 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole.

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

The canonical SMILES for 1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole is Cn1c(-c2ccc3c(c2)B2c4cc(-c5nc6ccccc6n5C)ccc4Oc4c5c6c(c(c42)O3)Oc2ccc(-c3nc4ccccc4n3C)cc2B6c2cc(-c3nc4ccccc4n3C)ccc2O5)nc2ccccc21.

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

The InChIKey is MWEXBGZWYNSJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40B2N8O4/c1-69-45-17-9-5-13-41(45)65-59(69)33-21-25-49-37(29-33)63-38-30-34(60-66-42-14-6-10-18-46(42)70(60)2)22-26-50(38)74-56-53(63)55(73-49)57-54-58(56)76-52-28-24-36(62-68-44-16-8-12-20-48(44)72(62)4)32-40(52)64(54)39-31-35(23-27-51(39)75-57)61-67-43-15-7-11-19-47(43)71(61)3/h5-32H,1-4H3.

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

1-methyl-2-[13,24,30-tris(1-methylbenzimidazol-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]benzimidazole has a molecular weight of 982.68 g/mol, XLogP of 9.36, 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-methylbenzimidazol-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]benzimidazole is sourced from PubChem (CID 159031672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).