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

C56H68B6N4O7 — CID 177285782

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

2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 177285782) has the molecular formula C56H68B6N4O7 and a molecular weight of 974.05 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 177285782
• Molecular Formula: C56H68B6N4O7
• Molecular Weight: 974.05 g/mol
• Exact Mass: 974.56
• IUPAC Name: 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)B1OB(c2cccc(B3OB(C(C)(C)C)OB(C(C)(C)C)O3)c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)OB(C(C)(C)C)O1
• InChI: InChI=1S/C56H68B6N4O7/c1-52(2,3)38-32-33-63-50(34-38)66-46-27-17-16-24-42(46)43-31-30-41(36-49(43)66)67-40-23-20-22-39(35-40)64-37-65(48-29-19-18-28-47(48)64)51-44(57-68-59(53(4,5)6)72-60(69-57)54(7,8)9)25-21-26-45(51)58-70-61(55(10,11)12)73-62(71-58)56(13,14)15/h16-36H,37H2,1-15H3
• InChIKey: MAKMUTZZMYLJTB-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 88.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.05
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 177285782) is 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)B1OB(c2cccc(B3OB(C(C)(C)C)OB(C(C)(C)C)O3)c2N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)OB(C(C)(C)C)O1.

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

The InChIKey is MAKMUTZZMYLJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68B6N4O7/c1-52(2,3)38-32-33-63-50(34-38)66-46-27-17-16-24-42(46)43-31-30-41(36-49(43)66)67-40-23-20-22-39(35-40)64-37-65(48-29-19-18-28-47(48)64)51-44(57-68-59(53(4,5)6)72-60(69-57)54(7,8)9)25-21-26-45(51)58-70-61(55(10,11)12)73-62(71-58)56(13,14)15/h16-36H,37H2,1-15H3.

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

2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 974.05 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 177285782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).