13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene

C42H30B2N10S4 — CID 158928011

About 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene

13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene (PubChem CID 158928011) has the molecular formula C42H30B2N10S4 and a molecular weight of 824.66 g/mol. Its IUPAC name is 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene
• PubChem CID: 158928011
• Molecular Formula: C42H30B2N10S4
• Molecular Weight: 824.66 g/mol
• Exact Mass: 824.17
• IUPAC Name: 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene
• SMILES: CN1C=CN(c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Sc4c5c6c(c(c42)S3)Sc2ccc(N3C=CN(C)C3)cc2B6c2cc(-n3cccn3)cnc2S5)C1
• InChI: InChI=1S/C42H30B2N10S4/c1-49-13-15-51(23-49)25-5-7-33-29(17-25)43-31-19-27(53-11-3-9-47-53)21-45-41(31)57-39-35(43)37(55-33)38-36-40(39)58-42-32(20-28(22-46-42)54-12-4-10-48-54)44(36)30-18-26(6-8-34(30)56-38)52-16-14-50(2)24-52/h3-22H,23-24H2,1-2H3
• InChIKey: KRVWQTFJLNXFFV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.66
LogP ≤ 5	4.10
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 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene?

The IUPAC name of 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene (CID 158928011) is 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene.

What is the SMILES notation for 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene?

The canonical SMILES for 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene is CN1C=CN(c2ccc3c(c2)B2c4cc(-n5cccn5)cnc4Sc4c5c6c(c(c42)S3)Sc2ccc(N3C=CN(C)C3)cc2B6c2cc(-n3cccn3)cnc2S5)C1.

What is the InChIKey of 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene?

The InChIKey is KRVWQTFJLNXFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30B2N10S4/c1-49-13-15-51(23-49)25-5-7-33-29(17-25)43-31-19-27(53-11-3-9-47-53)21-45-41(31)57-39-35(43)37(55-33)38-36-40(39)58-42-32(20-28(22-46-42)54-12-4-10-48-54)44(36)30-18-26(6-8-34(30)56-38)52-16-14-50(2)24-52/h3-22H,23-24H2,1-2H3.

What are the key properties of 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene?

13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene has a molecular weight of 824.66 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13,24-bis(3-methyl-2H-imidazol-1-yl)-7,30-di(pyrazol-1-yl)-3,17,20,34-tetrathia-5,32-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(26),22,24,28,30,32-pentadecaene is sourced from PubChem (CID 158928011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).