4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C60H40B2N6O5 — CID 155784868

About 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 155784868) has the molecular formula C60H40B2N6O5 and a molecular weight of 946.64 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 155784868
• Molecular Formula: C60H40B2N6O5
• Molecular Weight: 946.64 g/mol
• Exact Mass: 946.32
• IUPAC Name: 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1nn(-c2cnc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9nc(C)c(-c%10ccccc%10)c9C)cnc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c(C)c1-c1ccccc1
• InChI: InChI=1S/C60H40B2N6O5/c1-33-55(37-13-7-5-8-14-37)35(3)67(65-33)42-28-46-59(63-30-42)72-52-19-11-17-50-57(52)61(46)44-25-39(21-23-48(44)70-50)41-27-54(69-32-41)40-22-24-49-45(26-40)62-47-29-43(31-64-60(47)73-53-20-12-18-51(71-49)58(53)62)68-36(4)56(34(2)66-68)38-15-9-6-10-16-38/h5-32H,1-4H3
• InChIKey: OPTDCOCXJSANIU-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 111.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.64
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 155784868) is 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is Cc1nn(-c2cnc3c(c2)B2c4cc(-c5coc(-c6ccc7c(c6)B6c8cc(-n9nc(C)c(-c%10ccccc%10)c9C)cnc8Oc8cccc(c86)O7)c5)ccc4Oc4cccc(c42)O3)c(C)c1-c1ccccc1.

What is the InChIKey of 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is OPTDCOCXJSANIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B2N6O5/c1-33-55(37-13-7-5-8-14-37)35(3)67(65-33)42-28-46-59(63-30-42)72-52-19-11-17-50-57(52)61(46)44-25-39(21-23-48(44)70-50)41-27-54(69-32-41)40-22-24-49-45(26-40)62-47-29-43(31-64-60(47)73-53-20-12-18-51(71-49)58(53)62)68-36(4)56(34(2)66-68)38-15-9-6-10-16-38/h5-32H,1-4H3.

What are the key properties of 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 946.64 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-18-[4-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl]furan-2-yl]-8,14-dioxa-6-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 155784868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).