4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C36H34BN5O2 — CID 159805878

About 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 159805878) has the molecular formula C36H34BN5O2 and a molecular weight of 579.51 g/mol. Its IUPAC name is 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 159805878
• Molecular Formula: C36H34BN5O2
• Molecular Weight: 579.51 g/mol
• Exact Mass: 579.28
• IUPAC Name: 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cnn(-c2ccc3c(c2)B2c4cc(N5C=CN(C)C5)ccc4Oc4ccnc(c42)O3)c1
• InChI: InChI=1S/C36H34BN5O2/c1-22(2)27-7-6-8-28(23(3)4)34(27)24-19-39-42(20-24)26-10-12-32-30(18-26)37-29-17-25(41-16-15-40(5)21-41)9-11-31(29)43-33-13-14-38-36(44-32)35(33)37/h6-20,22-23H,21H2,1-5H3
• InChIKey: KIBLAFGUQPADRJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 55.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 159805878) is 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2ccc3c(c2)B2c4cc(N5C=CN(C)C5)ccc4Oc4ccnc(c42)O3)c1.

What is the InChIKey of 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is KIBLAFGUQPADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BN5O2/c1-22(2)27-7-6-8-28(23(3)4)34(27)24-19-39-42(20-24)26-10-12-32-30(18-26)37-29-17-25(41-16-15-40(5)21-41)9-11-31(29)43-33-13-14-38-36(44-32)35(33)37/h6-20,22-23H,21H2,1-5H3.

What are the key properties of 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 579.51 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,6-di(propan-2-yl)phenyl]pyrazol-1-yl]-18-(3-methyl-2H-imidazol-1-yl)-8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 159805878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).