1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium

C56H36B2N4O5+2 — CID 155784921

About 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium

1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium (PubChem CID 155784921) has the molecular formula C56H36B2N4O5+2 and a molecular weight of 866.55 g/mol. Its IUPAC name is 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium
• PubChem CID: 155784921
• Molecular Formula: C56H36B2N4O5+2
• Molecular Weight: 866.55 g/mol
• Exact Mass: 866.29
• IUPAC Name: 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium
• SMILES: C[n+]1cn(-c2ccc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9c[n+](C)c%10ccccc%109)ccc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c2ccccc21
• InChI: InChI=1S/C56H36B2N4O5/c1-59-31-61(44-11-5-3-9-42(44)59)36-19-23-48-40(28-36)57-38-25-33(17-21-46(38)64-50-13-7-15-52(66-48)55(50)57)35-27-54(63-30-35)34-18-22-47-39(26-34)58-41-29-37(62-32-60(2)43-10-4-6-12-45(43)62)20-24-49(41)67-53-16-8-14-51(65-47)56(53)58/h3-32H,1-2H3/q+2
• InChIKey: XCNUBXBECVOIAT-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.55
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium?

The IUPAC name of 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium (CID 155784921) is 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium?

The canonical SMILES for 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium is C[n+]1cn(-c2ccc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9c[n+](C)c%10ccccc%109)ccc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c2ccccc21.

What is the InChIKey of 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium?

The InChIKey is XCNUBXBECVOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36B2N4O5/c1-59-31-61(44-11-5-3-9-42(44)59)36-19-23-48-40(28-36)57-38-25-33(17-21-46(38)64-50-13-7-15-52(66-48)55(50)57)35-27-54(63-30-35)34-18-22-47-39(26-34)58-41-29-37(62-32-60(2)43-10-4-6-12-45(43)62)20-24-49(41)67-53-16-8-14-51(65-47)56(53)58/h3-32H,1-2H3/q+2.

What are the key properties of 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium?

1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium has a molecular weight of 866.55 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[18-[4-[18-(3-methylbenzimidazol-3-ium-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]furan-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]benzimidazol-1-ium is sourced from PubChem (CID 155784921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).