4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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

C44H24B2N6O4S — CID 155784884

About 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 155784884) has the molecular formula C44H24B2N6O4S and a molecular weight of 754.41 g/mol. Its IUPAC name is 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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: 155784884
• Molecular Formula: C44H24B2N6O4S
• Molecular Weight: 754.41 g/mol
• Exact Mass: 754.18
• IUPAC Name: 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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: c1cc2c3c(c1)Oc1ncc(-n4cccn4)cc1B3c1cc(-c3csc(-c4ccc5c(c4)B4c6cc(-n7cccn7)cnc6Oc6cccc(c64)O5)c3)ccc1O2
• InChI: InChI=1S/C44H24B2N6O4S/c1-5-36-41-38(7-1)55-43-32(20-28(22-47-43)51-15-3-13-49-51)45(41)30-17-25(9-11-34(30)53-36)27-19-40(57-24-27)26-10-12-35-31(18-26)46-33-21-29(52-16-4-14-50-52)23-48-44(33)56-39-8-2-6-37(54-35)42(39)46/h1-24H
• InChIKey: GMNWIXRNYXFEGG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 98.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.41
LogP ≤ 5	5.70
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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 155784884) is 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 c1cc2c3c(c1)Oc1ncc(-n4cccn4)cc1B3c1cc(-c3csc(-c4ccc5c(c4)B4c6cc(-n7cccn7)cnc6Oc6cccc(c64)O5)c3)ccc1O2.

What is the InChIKey of 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 GMNWIXRNYXFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24B2N6O4S/c1-5-36-41-38(7-1)55-43-32(20-28(22-47-43)51-15-3-13-49-51)45(41)30-17-25(9-11-34(30)53-36)27-19-40(57-24-27)26-10-12-35-31(18-26)46-33-21-29(52-16-4-14-50-52)23-48-44(33)56-39-8-2-6-37(54-35)42(39)46/h1-24H.

What are the key properties of 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 754.41 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrazol-1-yl-18-[4-(4-pyrazol-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)thiophen-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 155784884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).