7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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

C42H32B2N12S4 — CID 159324969

About 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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

7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 159324969) has the molecular formula C42H32B2N12S4 and a molecular weight of 854.69 g/mol. Its IUPAC name is 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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: 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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: 159324969
• Molecular Formula: C42H32B2N12S4
• Molecular Weight: 854.69 g/mol
• Exact Mass: 854.19
• IUPAC Name: 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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: CN1C=CN(c2cnc3c(c2)B2c4cc(-c5nccn5C)cnc4Sc4c5c6c(c(c42)S3)Sc2ncc(N3C=CN(C)C3)cc2B6c2cc(-c3nccn3C)cnc2S5)C1
• InChI: InChI=1S/C42H32B2N12S4/c1-51-9-11-55(21-51)25-15-29-41(49-19-25)59-35-31-33(57-39-27(43(29)31)13-23(17-47-39)37-45-5-7-53(37)3)34-32-36(35)60-42-30(16-26(20-50-42)56-12-10-52(2)22-56)44(32)28-14-24(18-48-40(28)58-34)38-46-6-8-54(38)4/h5-20H,21-22H2,1-4H3
• InChIKey: VKYYTXIHTINFCF-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 100.16 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.69
LogP ≤ 5	3.32
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 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 159324969) is 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 CN1C=CN(c2cnc3c(c2)B2c4cc(-c5nccn5C)cnc4Sc4c5c6c(c(c42)S3)Sc2ncc(N3C=CN(C)C3)cc2B6c2cc(-c3nccn3C)cnc2S5)C1.

What is the InChIKey of 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 VKYYTXIHTINFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32B2N12S4/c1-51-9-11-55(21-51)25-15-29-41(49-19-25)59-35-31-33(57-39-27(43(29)31)13-23(17-47-39)37-45-5-7-53(37)3)34-32-36(35)60-42-30(16-26(20-50-42)56-12-10-52(2)22-56)44(32)28-14-24(18-48-40(28)58-34)38-46-6-8-54(38)4/h5-20H,21-22H2,1-4H3.

What are the key properties of 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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?

7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 854.69 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7,30-bis(1-methylimidazol-2-yl)-13,24-bis(3-methyl-2H-imidazol-1-yl)-3,17,20,34-tetrathia-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 159324969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).