4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole

C59H36B2N4O2S2 — CID 155784890

About 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole

4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole (PubChem CID 155784890) has the molecular formula C59H36B2N4O2S2 and a molecular weight of 918.72 g/mol. Its IUPAC name is 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole.

Molecular Properties

• Compound Name: 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole
• PubChem CID: 155784890
• Molecular Formula: C59H36B2N4O2S2
• Molecular Weight: 918.72 g/mol
• Exact Mass: 918.25
• IUPAC Name: 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole
• SMILES: C1=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Oc4cccc(c42)O3)C=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Sc4cccc(c42)S3)C1
• InChI: InChI=1S/C59H36B2N4O2S2/c1-3-9-36(10-4-1)42-32-62-64(34-42)44-21-24-51-47(30-44)60-46-28-40(19-23-50(46)66-52-13-7-14-53(67-51)58(52)60)38-17-18-39(27-38)41-20-25-54-48(29-41)61-49-31-45(65-35-43(33-63-65)37-11-5-2-6-12-37)22-26-55(49)69-57-16-8-15-56(68-54)59(57)61/h1-17,19-35H,18H2
• InChIKey: BIGULMSABXPKHG-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 54.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.72
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole?

The IUPAC name of 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole (CID 155784890) is 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole.

What is the SMILES notation for 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole?

The canonical SMILES for 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole is C1=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Oc4cccc(c42)O3)C=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Sc4cccc(c42)S3)C1.

What is the InChIKey of 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole?

The InChIKey is BIGULMSABXPKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36B2N4O2S2/c1-3-9-36(10-4-1)42-32-62-64(34-42)44-21-24-51-47(30-44)60-46-28-40(19-23-50(46)66-52-13-7-14-53(67-51)58(52)60)38-17-18-39(27-38)41-20-25-54-48(29-41)61-49-31-45(65-35-43(33-63-65)37-11-5-2-6-12-37)22-26-55(49)69-57-16-8-15-56(68-54)59(57)61/h1-17,19-35H,18H2.

What are the key properties of 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole?

4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole has a molecular weight of 918.72 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-1-[18-[3-[18-(4-phenylpyrazol-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]cyclopenta-1,3-dien-1-yl]-8,14-dithia-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]pyrazole is sourced from PubChem (CID 155784890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).