3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole

C55H43N3 — CID 59501207

About 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole

3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole (PubChem CID 59501207) has the molecular formula C55H43N3 and a molecular weight of 745.97 g/mol. Its IUPAC name is 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
• PubChem CID: 59501207
• Molecular Formula: C55H43N3
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.35
• IUPAC Name: 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nn2-c2ccc(-c3ccccc3-c3ccccc3-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C55H43N3/c1-55(2,3)42-31-26-40(27-32-42)54-37-51(39-16-6-4-7-17-39)56-58(54)44-33-28-38(29-34-44)45-20-10-12-22-47(45)48-23-13-11-21-46(48)41-30-35-53-50(36-41)49-24-14-15-25-52(49)57(53)43-18-8-5-9-19-43/h4-37H,1-3H3
• InChIKey: XJBOWPHREYSAMC-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?

The IUPAC name of 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole (CID 59501207) is 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole is CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nn2-c2ccc(-c3ccccc3-c3ccccc3-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?

The InChIKey is XJBOWPHREYSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3/c1-55(2,3)42-31-26-40(27-32-42)54-37-51(39-16-6-4-7-17-39)56-58(54)44-33-28-38(29-34-44)45-20-10-12-22-47(45)48-23-13-11-21-46(48)41-30-35-53-50(36-41)49-24-14-15-25-52(49)57(53)43-18-8-5-9-19-43/h4-37H,1-3H3.

What are the key properties of 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?

3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 745.97 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 59501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).