6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

C62H54N4O — CID 164788741

About 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 164788741) has the molecular formula C62H54N4O and a molecular weight of 880.20 g/mol. Its IUPAC name is 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 164788741
• Molecular Formula: C62H54N4O
• Molecular Weight: 880.20 g/mol
• Exact Mass: 879.49
• IUPAC Name: 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: [2H]c1cc(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C62H54N4O/c1-61(2,3)46-35-45(36-47(38-46)62(4,5)6)44-30-33-55-54(37-44)53-32-31-50(40-58(53)66(55)59-29-15-16-34-63-59)67-49-24-17-23-48(39-49)64-41-65(57-28-14-13-27-56(57)64)60-51(42-19-9-7-10-20-42)25-18-26-52(60)43-21-11-8-12-22-43/h7-40H,41H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D
• InChIKey: GRYCRYBFRNZIAF-CZIUQVCHSA-N
• XLogP: 16.81
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.20
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The IUPAC name of 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 164788741) is 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is [2H]c1cc(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cccc(Oc4ccc5c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc6n(-c6ccccn6)c5c4)c3)c3ccccc32)c([2H])c([2H])c1[2H].

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

The InChIKey is GRYCRYBFRNZIAF-CZIUQVCHSA-N. The full InChI is InChI=1S/C62H54N4O/c1-61(2,3)46-35-45(36-47(38-46)62(4,5)6)44-30-33-55-54(37-44)53-32-31-50(40-58(53)66(55)59-29-15-16-34-63-59)67-49-24-17-23-48(39-49)64-41-65(57-28-14-13-27-56(57)64)60-51(42-19-9-7-10-20-42)25-18-26-52(60)43-21-11-8-12-22-43/h7-40H,41H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D.

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

6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 880.20 g/mol, XLogP of 16.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 164788741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).