7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene

C42H30B2N10O4 — CID 158035040

About 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene

7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene (PubChem CID 158035040) has the molecular formula C42H30B2N10O4 and a molecular weight of 760.39 g/mol. Its IUPAC name is 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene
• PubChem CID: 158035040
• Molecular Formula: C42H30B2N10O4
• Molecular Weight: 760.39 g/mol
• Exact Mass: 760.26
• IUPAC Name: 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene
• SMILES: CN1C=CN(c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3C=CN(C)C3)cc2B6c2cc(-n3cccn3)ccc2O5)C1
• InChI: InChI=1S/C42H30B2N10O4/c1-49-13-15-51(23-49)25-5-7-33-29(17-25)43-32-20-28(54-12-4-10-48-54)22-46-42(32)58-39-35(43)37(55-33)40-36-38(39)56-34-8-6-26(53-11-3-9-47-53)18-30(34)44(36)31-19-27(21-45-41(31)57-40)52-16-14-50(2)24-52/h3-22H,23-24H2,1-2H3
• InChIKey: XMBCWQUUVGIPRZ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 111.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.39
LogP ≤ 5	2.66
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 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene?

The IUPAC name of 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene (CID 158035040) is 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene.

What is the SMILES notation for 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene?

The canonical SMILES for 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene is CN1C=CN(c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Oc4c5c6c(c(c42)O3)Oc2ncc(N3C=CN(C)C3)cc2B6c2cc(-n3cccn3)ccc2O5)C1.

What is the InChIKey of 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene?

The InChIKey is XMBCWQUUVGIPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30B2N10O4/c1-49-13-15-51(23-49)25-5-7-33-29(17-25)43-32-20-28(54-12-4-10-48-54)22-46-42(32)58-39-35(43)37(55-33)40-36-38(39)56-34-8-6-26(53-11-3-9-47-53)18-30(34)44(36)31-19-27(21-45-41(31)57-40)52-16-14-50(2)24-52/h3-22H,23-24H2,1-2H3.

What are the key properties of 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene?

7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene has a molecular weight of 760.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7,30-bis(3-methyl-2H-imidazol-1-yl)-13,24-di(pyrazol-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-1,4,6,8,11(16),12,14,18(36),19(35),21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 158035040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).