3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide

C52H30B2N8O5 — CID 155784956

About 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide

3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide (PubChem CID 155784956) has the molecular formula C52H30B2N8O5 and a molecular weight of 868.49 g/mol. Its IUPAC name is 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide.

Molecular Properties

• Compound Name: 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide
• PubChem CID: 155784956
• Molecular Formula: C52H30B2N8O5
• Molecular Weight: 868.49 g/mol
• Exact Mass: 868.25
• IUPAC Name: 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide
• SMILES: C[n+]1[c-]n(-c2ccc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9[c-][n+](C)c%10nccnc%109)ccc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c2nccnc21
• InChI: InChI=1S/C52H30B2N8O5/c1-59-27-61(51-49(59)55-17-19-57-51)32-11-15-40-36(24-32)53-34-21-29(9-13-38(34)64-42-5-3-7-44(66-40)47(42)53)31-23-46(63-26-31)30-10-14-39-35(22-30)54-37-25-33(62-28-60(2)50-52(62)58-20-18-56-50)12-16-41(37)67-45-8-4-6-43(65-39)48(45)54/h3-26H,1-2H3
• InChIKey: NUVFHPTZIYEQJY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 119.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.49
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide?

The IUPAC name of 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide (CID 155784956) is 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide.

What is the SMILES notation for 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide?

The canonical SMILES for 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide is C[n+]1[c-]n(-c2ccc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9[c-][n+](C)c%10nccnc%109)ccc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c2nccnc21.

What is the InChIKey of 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide?

The InChIKey is NUVFHPTZIYEQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30B2N8O5/c1-59-27-61(51-49(59)55-17-19-57-51)32-11-15-40-36(24-32)53-34-21-29(9-13-38(34)64-42-5-3-7-44(66-40)47(42)53)31-23-46(63-26-31)30-10-14-39-35(22-30)54-37-25-33(62-28-60(2)50-52(62)58-20-18-56-50)12-16-41(37)67-45-8-4-6-43(65-39)48(45)54/h3-26H,1-2H3.

What are the key properties of 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide?

3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide has a molecular weight of 868.49 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[18-[4-[18-(3-methyl-2H-imidazo[4,5-b]pyrazin-3-ium-2-id-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]-2H-imidazo[4,5-b]pyrazin-3-ium-2-ide is sourced from PubChem (CID 155784956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).