7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene

C58H44B2N12O4 — CID 161304804

About 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene

7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene (PubChem CID 161304804) has the molecular formula C58H44B2N12O4 and a molecular weight of 994.69 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
• PubChem CID: 161304804
• Molecular Formula: C58H44B2N12O4
• Molecular Weight: 994.69 g/mol
• Exact Mass: 994.38
• IUPAC Name: 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
• SMILES: CN1CN(c2cnc3c(c2)B2c4cc(N5CN(C)c6ccccc65)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3CN(C)c4ccccc43)cc2B6c2cc(N3CN(C)c4ccccc43)cnc2O5)c2ccccc21
• InChI: InChI=1S/C58H44B2N12O4/c1-65-29-69(45-17-9-5-13-41(45)65)33-21-37-55(61-25-33)73-51-49-52(74-56-38(59(37)49)22-34(26-62-56)70-30-66(2)42-14-6-10-18-46(42)70)54-50-53(51)75-57-39(23-35(27-63-57)71-31-67(3)43-15-7-11-19-47(43)71)60(50)40-24-36(28-64-58(40)76-54)72-32-68(4)44-16-8-12-20-48(44)72/h5-28H,29-32H2,1-4H3
• InChIKey: OZWHOYBBEYBGCL-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 114.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.69
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?

The IUPAC name of 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene (CID 161304804) is 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene.

What is the SMILES notation for 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?

The canonical SMILES for 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene is CN1CN(c2cnc3c(c2)B2c4cc(N5CN(C)c6ccccc65)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3CN(C)c4ccccc43)cc2B6c2cc(N3CN(C)c4ccccc43)cnc2O5)c2ccccc21.

What is the InChIKey of 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?

The InChIKey is OZWHOYBBEYBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44B2N12O4/c1-65-29-69(45-17-9-5-13-41(45)65)33-21-37-55(61-25-33)73-51-49-52(74-56-38(59(37)49)22-34(26-62-56)70-30-66(2)42-14-6-10-18-46(42)70)54-50-53(51)75-57-39(23-35(27-63-57)71-31-67(3)43-15-7-11-19-47(43)71)60(50)40-24-36(28-64-58(40)76-54)72-32-68(4)44-16-8-12-20-48(44)72/h5-28H,29-32H2,1-4H3.

What are the key properties of 7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene?

7,13,24,30-tetrakis(3-methyl-2H-benzimidazol-1-yl)-3,17,20,34-tetraoxa-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene has a molecular weight of 994.69 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 16 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-5,15,22,32-tetraza-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),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene is sourced from PubChem (CID 161304804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).