4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole

C56H51BN4O2 — CID 140889187

About 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole

4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole (PubChem CID 140889187) has the molecular formula C56H51BN4O2 and a molecular weight of 822.86 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole
• PubChem CID: 140889187
• Molecular Formula: C56H51BN4O2
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.41
• IUPAC Name: 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole
• SMILES: CC1(C)N=C(c2cccc(-c3cccc4c3Oc3cccc5c3B4c3cccc(-c4cccc(C6=NC(C)(C)C(C)(C)N6c6ccccc6)c4)c3O5)c2)N(c2ccccc2)C1(C)C
• InChI: InChI=1S/C56H51BN4O2/c1-53(2)55(5,6)60(40-24-11-9-12-25-40)51(58-53)38-22-15-20-36(34-38)42-28-17-30-44-49(42)62-46-32-19-33-47-48(46)57(44)45-31-18-29-43(50(45)63-47)37-21-16-23-39(35-37)52-59-54(3,4)56(7,8)61(52)41-26-13-10-14-27-41/h9-35H,1-8H3
• InChIKey: YSJODLWIILLWES-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole?

The IUPAC name of 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole (CID 140889187) is 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole.

What is the SMILES notation for 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole?

The canonical SMILES for 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole is CC1(C)N=C(c2cccc(-c3cccc4c3Oc3cccc5c3B4c3cccc(-c4cccc(C6=NC(C)(C)C(C)(C)N6c6ccccc6)c4)c3O5)c2)N(c2ccccc2)C1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole?

The InChIKey is YSJODLWIILLWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51BN4O2/c1-53(2)55(5,6)60(40-24-11-9-12-25-40)51(58-53)38-22-15-20-36(34-38)42-28-17-30-44-49(42)62-46-32-19-33-47-48(46)57(44)45-31-18-29-43(50(45)63-47)37-21-16-23-39(35-37)52-59-54(3,4)56(7,8)61(52)41-26-13-10-14-27-41/h9-35H,1-8H3.

What are the key properties of 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole?

4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole has a molecular weight of 822.86 g/mol, XLogP of 11.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-1-phenyl-2-[3-[16-[3-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]-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-6-yl]phenyl]imidazole is sourced from PubChem (CID 140889187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).