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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-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
SMILESC1=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Oc4cccc(c42)O3)C=C(c2ccc3c(c2)B2c4cc(-n5cc(-c6ccccc6)cn5)ccc4Sc4cccc(c42)S3)C1
InChIInChI=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
InChIKeyBIGULMSABXPKHG-UHFFFAOYSA-N
MW918.72 g/mol
LogP10.44
Rot. Bonds6
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 Donors | |
| 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).
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Sources
- PubChem CID 155784890 — identifiers, structure, computed properties (public domain)
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