7,13,24,30-tetrakis(3,5-dimethylpyrazol-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

C48H38B2N10O4 — CID 160984240

About 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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 160984240) has the molecular formula C48H38B2N10O4 and a molecular weight of 840.52 g/mol. Its IUPAC name is 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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: 160984240
• Molecular Formula: C48H38B2N10O4
• Molecular Weight: 840.52 g/mol
• Exact Mass: 840.33
• IUPAC Name: 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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: Cc1cc(C)n(-c2ccc3c(c2)B2c4cc(-n5nc(C)cc5C)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3nc(C)cc3C)cc2B6c2cc(-n3nc(C)cc3C)ccc2O5)n1
• InChI: InChI=1S/C48H38B2N10O4/c1-23-13-27(5)57(53-23)31-9-11-39-35(17-31)49-37-19-33(59-29(7)15-25(3)55-59)21-51-47(37)63-45-41(49)43(61-39)46-42-44(45)62-40-12-10-32(58-28(6)14-24(2)54-58)18-36(40)50(42)38-20-34(22-52-48(38)64-46)60-30(8)16-26(4)56-60/h9-22H,1-8H3
• InChIKey: PLKADYPLBWKUIP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 133.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.52
LogP ≤ 5	5.14
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(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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 160984240) is 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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 Cc1cc(C)n(-c2ccc3c(c2)B2c4cc(-n5nc(C)cc5C)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(-n3nc(C)cc3C)cc2B6c2cc(-n3nc(C)cc3C)ccc2O5)n1.

What is the InChIKey of 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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 PLKADYPLBWKUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38B2N10O4/c1-23-13-27(5)57(53-23)31-9-11-39-35(17-31)49-37-19-33(59-29(7)15-25(3)55-59)21-51-47(37)63-45-41(49)43(61-39)46-42-44(45)62-40-12-10-32(58-28(6)14-24(2)54-58)18-36(40)50(42)38-20-34(22-52-48(38)64-46)60-30(8)16-26(4)56-60/h9-22H,1-8H3.

What are the key properties of 7,13,24,30-tetrakis(3,5-dimethylpyrazol-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(3,5-dimethylpyrazol-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 840.52 g/mol, XLogP of 5.14, 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(3,5-dimethylpyrazol-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 160984240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).