3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine

C50H41BN6O2 — CID 140889163

About 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine

3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine (PubChem CID 140889163) has the molecular formula C50H41BN6O2 and a molecular weight of 768.73 g/mol. Its IUPAC name is 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine.

Molecular Properties

• Compound Name: 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine
• PubChem CID: 140889163
• Molecular Formula: C50H41BN6O2
• Molecular Weight: 768.73 g/mol
• Exact Mass: 768.34
• IUPAC Name: 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine
• SMILES: CC1(C)CN(c2ccccc2)C(c2cncc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cncc(C6=NC(C)(C)CN6c6ccccc6)c4)cc3O5)c2)=N1
• InChI: InChI=1S/C50H41BN6O2/c1-49(2)30-56(38-12-7-5-8-13-38)47(54-49)36-22-34(26-52-28-36)32-18-20-40-44(24-32)58-42-16-11-17-43-46(42)51(40)41-21-19-33(25-45(41)59-43)35-23-37(29-53-27-35)48-55-50(3,4)31-57(48)39-14-9-6-10-15-39/h5-29H,30-31H2,1-4H3
• InChIKey: PPQGBPOPGGWVAZ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 75.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.73
LogP ≤ 5	8.63
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 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine?

The IUPAC name of 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine (CID 140889163) is 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine.

What is the SMILES notation for 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine?

The canonical SMILES for 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine is CC1(C)CN(c2ccccc2)C(c2cncc(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cncc(C6=NC(C)(C)CN6c6ccccc6)c4)cc3O5)c2)=N1.

What is the InChIKey of 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine?

The InChIKey is PPQGBPOPGGWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN6O2/c1-49(2)30-56(38-12-7-5-8-13-38)47(54-49)36-22-34(26-52-28-36)32-18-20-40-44(24-32)58-42-16-11-17-43-46(42)51(40)41-21-19-33(25-45(41)59-43)35-23-37(29-53-27-35)48-55-50(3,4)31-57(48)39-14-9-6-10-15-39/h5-29H,30-31H2,1-4H3.

What are the key properties of 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine?

3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine has a molecular weight of 768.73 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-5-[17-[5-(5,5-dimethyl-3-phenyl-4H-imidazol-2-yl)-3-pyridinyl]-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-5-yl]pyridine is sourced from PubChem (CID 140889163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).