2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole

C54H55B3N4O4 — CID 177285758

About 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole

2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole (PubChem CID 177285758) has the molecular formula C54H55B3N4O4 and a molecular weight of 856.49 g/mol. Its IUPAC name is 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole
• PubChem CID: 177285758
• Molecular Formula: C54H55B3N4O4
• Molecular Weight: 856.49 g/mol
• Exact Mass: 856.45
• IUPAC Name: 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole
• SMILES: CC(C)(C)B1OB(c2cccc(C(C)(C)C)c2N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)OB(C(C)(C)C)O1
• InChI: InChI=1S/C54H55B3N4O4/c1-52(2,3)44-23-18-24-45(55-63-56(53(4,5)6)65-57(64-55)54(7,8)9)51(44)60-36-59(47-25-13-14-26-48(47)60)39-21-17-22-40(34-39)62-41-29-30-42-43-33-38(37-19-11-10-12-20-37)28-31-46(43)61(49(42)35-41)50-27-15-16-32-58-50/h10-35H,36H2,1-9H3
• InChIKey: TVSOVLHVLPWICS-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 61.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.49
LogP ≤ 5	13.52
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 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole (CID 177285758) is 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole is CC(C)(C)B1OB(c2cccc(C(C)(C)C)c2N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)OB(C(C)(C)C)O1.

What is the InChIKey of 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole?

The InChIKey is TVSOVLHVLPWICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55B3N4O4/c1-52(2,3)44-23-18-24-45(55-63-56(53(4,5)6)65-57(64-55)54(7,8)9)51(44)60-36-59(47-25-13-14-26-48(47)60)39-21-17-22-40(34-39)62-41-29-30-42-43-33-38(37-19-11-10-12-20-37)28-31-46(43)61(49(42)35-41)50-27-15-16-32-58-50/h10-35H,36H2,1-9H3.

What are the key properties of 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole?

2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole has a molecular weight of 856.49 g/mol, XLogP of 13.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 177285758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).