1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

C60H61N5O — CID 171769190

About 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (PubChem CID 171769190) has the molecular formula C60H61N5O and a molecular weight of 868.18 g/mol. Its IUPAC name is 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
• PubChem CID: 171769190
• Molecular Formula: C60H61N5O
• Molecular Weight: 868.18 g/mol
• Exact Mass: 867.49
• IUPAC Name: 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
• SMILES: Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-n6c7c(C(C)(C)C)cccc7c7cccc(C(C)(C)C)c76)ccn5)c4c3)cc(C(C)C)c2)c(C(C)(C)C)c1-c1ccccc1
• InChI: InChI=1S/C60H61N5O/c1-37(2)40-32-42(65-57(60(10,11)12)54(38(3)62-65)39-20-14-13-15-21-39)34-44(33-40)66-43-28-29-46-45-22-16-17-27-51(45)64(52(46)36-43)53-35-41(30-31-61-53)63-55-47(23-18-25-49(55)58(4,5)6)48-24-19-26-50(56(48)63)59(7,8)9/h13-37H,1-12H3
• InChIKey: CRMNVJYHTCDSDB-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 49.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.18
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?

The IUPAC name of 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (CID 171769190) is 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.

What is the SMILES notation for 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?

The canonical SMILES for 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-n6c7c(C(C)(C)C)cccc7c7cccc(C(C)(C)C)c76)ccn5)c4c3)cc(C(C)C)c2)c(C(C)(C)C)c1-c1ccccc1.

What is the InChIKey of 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?

The InChIKey is CRMNVJYHTCDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N5O/c1-37(2)40-32-42(65-57(60(10,11)12)54(38(3)62-65)39-20-14-13-15-21-39)34-44(33-40)66-43-28-29-46-45-22-16-17-27-51(45)64(52(46)36-43)53-35-41(30-31-61-53)63-55-47(23-18-25-49(55)58(4,5)6)48-24-19-26-50(56(48)63)59(7,8)9/h13-37H,1-12H3.

What are the key properties of 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?

1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole has a molecular weight of 868.18 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is sourced from PubChem (CID 171769190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).