7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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

C60H46B2N10O4 — CID 160966253

About 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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-benzimidazol-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 160966253) has the molecular formula C60H46B2N10O4 and a molecular weight of 992.72 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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-benzimidazol-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: 160966253
• Molecular Formula: C60H46B2N10O4
• Molecular Weight: 992.72 g/mol
• Exact Mass: 992.39
• IUPAC Name: 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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: CN1CN(c2ccc3c(c2)B2c4cc(N5CN(C)c6ccccc65)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3CN(C)c4ccccc43)cc2B6c2cc(N3CN(C)c4ccccc43)ccc2O5)c2ccccc21
• InChI: InChI=1S/C60H46B2N10O4/c1-65-31-69(47-17-9-5-13-43(47)65)35-21-23-51-39(25-35)61-41-27-37(71-33-67(3)45-15-7-11-19-49(45)71)29-63-59(41)75-57-53(61)55(73-51)58-54-56(57)74-52-24-22-36(70-32-66(2)44-14-6-10-18-48(44)70)26-40(52)62(54)42-28-38(30-64-60(42)76-58)72-34-68(4)46-16-8-12-20-50(46)72/h5-30H,31-34H2,1-4H3
• InChIKey: UWZMWEZRIGMQRA-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 88.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.72
LogP ≤ 5	8.11
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-benzimidazol-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-benzimidazol-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 160966253) is 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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-benzimidazol-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-benzimidazol-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 CN1CN(c2ccc3c(c2)B2c4cc(N5CN(C)c6ccccc65)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3CN(C)c4ccccc43)cc2B6c2cc(N3CN(C)c4ccccc43)ccc2O5)c2ccccc21.

What is the InChIKey of 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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 UWZMWEZRIGMQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46B2N10O4/c1-65-31-69(47-17-9-5-13-43(47)65)35-21-23-51-39(25-35)61-41-27-37(71-33-67(3)45-15-7-11-19-49(45)71)29-63-59(41)75-57-53(61)55(73-51)58-54-56(57)74-52-24-22-36(70-32-66(2)44-14-6-10-18-48(44)70)26-40(52)62(54)42-28-38(30-64-60(42)76-58)72-34-68(4)46-16-8-12-20-50(46)72/h5-30H,31-34H2,1-4H3.

What are the key properties of 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-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-benzimidazol-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 992.72 g/mol, XLogP of 8.11, 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-benzimidazol-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 160966253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).