7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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

C40H24B2N12O4 — CID 161413675

About 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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

7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 161413675) has the molecular formula C40H24B2N12O4 and a molecular weight of 758.34 g/mol. Its IUPAC name is 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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: 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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: 161413675
• Molecular Formula: C40H24B2N12O4
• Molecular Weight: 758.34 g/mol
• Exact Mass: 758.22
• IUPAC Name: 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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: Cn1ccnc1-c1cnc2c(c1)B1c3cc(-n4cccn4)cnc3Oc3c4c5c(c(c31)O2)Oc1ncc(-c2nccn2C)cc1B5c1cc(-n2cccn2)cnc1O4
• InChI: InChI=1S/C40H24B2N12O4/c1-51-11-7-43-35(51)21-13-25-37(45-17-21)55-31-29-33(57-39-27(41(25)29)15-23(19-47-39)53-9-3-5-49-53)34-30-32(31)56-38-26(14-22(18-46-38)36-44-8-12-52(36)2)42(30)28-16-24(20-48-40(28)58-34)54-10-4-6-50-54/h3-20H,1-2H3
• InChIKey: AIOSOTMRHXMNNL-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 159.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.34
LogP ≤ 5	1.89
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-di(pyrazol-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 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 161413675) is 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 Cn1ccnc1-c1cnc2c(c1)B1c3cc(-n4cccn4)cnc3Oc3c4c5c(c(c31)O2)Oc1ncc(-c2nccn2C)cc1B5c1cc(-n2cccn2)cnc1O4.

What is the InChIKey of 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 AIOSOTMRHXMNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24B2N12O4/c1-51-11-7-43-35(51)21-13-25-37(45-17-21)55-31-29-33(57-39-27(41(25)29)15-23(19-47-39)53-9-3-5-49-53)34-30-32(31)56-38-26(14-22(18-46-38)36-44-8-12-52(36)2)42(30)28-16-24(20-48-40(28)58-34)54-10-4-6-50-54/h3-20H,1-2H3.

What are the key properties of 7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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?

7,30-bis(1-methylimidazol-2-yl)-13,24-di(pyrazol-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 758.34 g/mol, XLogP of 1.89, 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-di(pyrazol-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 161413675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).