9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole

C58H58N4O — CID 163604613

About 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole

9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole (PubChem CID 163604613) has the molecular formula C58H58N4O and a molecular weight of 830.15 g/mol. Its IUPAC name is 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole
• PubChem CID: 163604613
• Molecular Formula: C58H58N4O
• Molecular Weight: 830.15 g/mol
• Exact Mass: 829.48
• IUPAC Name: 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole
• SMILES: [2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)c4)cc32)ncc1-c1ccccc1
• InChI: InChI=1S/C58H58N4O/c1-37-26-42(56(3,4)5)27-38(2)55(37)50-33-54(59-35-51(50)39-18-13-12-14-19-39)62-52-23-16-15-22-48(52)49-25-24-47(32-53(49)62)63-46-21-17-20-45(31-46)61-36-41(34-60-61)40-28-43(57(6,7)8)30-44(29-40)58(9,10)11/h12-36H,1-11H3/i1D3
• InChIKey: NDFYUNKEBMLSSQ-FIBGUPNXSA-N
• XLogP: 15.67
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.15
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole (CID 163604613) is 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole is [2H]C([2H])([2H])c1cc(C(C)(C)C)cc(C)c1-c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cn5)c4)cc32)ncc1-c1ccccc1.

What is the InChIKey of 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole?

The InChIKey is NDFYUNKEBMLSSQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C58H58N4O/c1-37-26-42(56(3,4)5)27-38(2)55(37)50-33-54(59-35-51(50)39-18-13-12-14-19-39)62-52-23-16-15-22-48(52)49-25-24-47(32-53(49)62)63-46-21-17-20-45(31-46)61-36-41(34-60-61)40-28-43(57(6,7)8)30-44(29-40)58(9,10)11/h12-36H,1-11H3/i1D3.

What are the key properties of 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole?

9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole has a molecular weight of 830.15 g/mol, XLogP of 15.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[3-[4-(3,5-ditert-butylphenyl)pyrazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 163604613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).