9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

C61H60N4O — CID 164726844

About 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole

9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (PubChem CID 164726844) has the molecular formula C61H60N4O and a molecular weight of 865.18 g/mol. Its IUPAC name is 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
• PubChem CID: 164726844
• Molecular Formula: C61H60N4O
• Molecular Weight: 865.18 g/mol
• Exact Mass: 864.48
• IUPAC Name: 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
• SMILES: Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C61H60N4O/c1-40-31-58(62-38-53(40)42-23-26-44(27-24-42)59(2,3)4)65-54-30-25-43(41-17-12-11-13-18-41)32-52(54)51-29-28-50(37-57(51)65)66-49-20-16-19-47(36-49)63-39-64(56-22-15-14-21-55(56)63)48-34-45(60(5,6)7)33-46(35-48)61(8,9)10/h11-38H,39H2,1-10H3
• InChIKey: HMUBFMVGLFTAOO-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.18
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The IUPAC name of 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole (CID 164726844) is 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole.

What is the SMILES notation for 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The canonical SMILES for 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is Cc1cc(-n2c3ccc(-c4ccccc4)cc3c3ccc(Oc4cccc(N5CN(c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc32)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

The InChIKey is HMUBFMVGLFTAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N4O/c1-40-31-58(62-38-53(40)42-23-26-44(27-24-42)59(2,3)4)65-54-30-25-43(41-17-12-11-13-18-41)32-52(54)51-29-28-50(37-57(51)65)66-49-20-16-19-47(36-49)63-39-64(56-22-15-14-21-55(56)63)48-34-45(60(5,6)7)33-46(35-48)61(8,9)10/h11-38H,39H2,1-10H3.

What are the key properties of 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole?

9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole has a molecular weight of 865.18 g/mol, XLogP of 16.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole is sourced from PubChem (CID 164726844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).