12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole

C57H48N4O2 — CID 176782972

About 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole

12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole (PubChem CID 176782972) has the molecular formula C57H48N4O2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 176782972
• Molecular Formula: C57H48N4O2
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.38
• IUPAC Name: 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole
• SMILES: Cc1cc(C)c(N2CN(c3cccc(Oc4ccc5c6ccc7c8ccccc8oc7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)C(c3ccccc3)=C2c2ccccc2)c(C)c1
• InChI: InChI=1S/C57H48N4O2/c1-36-30-37(2)52(38(3)31-36)60-35-59(53(39-16-9-7-10-17-39)54(60)40-18-11-8-12-19-40)42-20-15-21-43(33-42)62-44-24-25-45-47-26-27-48-46-22-13-14-23-50(46)63-56(48)55(47)61(49(45)34-44)51-32-41(28-29-58-51)57(4,5)6/h7-34H,35H2,1-6H3
• InChIKey: KCYQKNVATGUATR-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 46.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole (CID 176782972) is 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole is Cc1cc(C)c(N2CN(c3cccc(Oc4ccc5c6ccc7c8ccccc8oc7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)C(c3ccccc3)=C2c2ccccc2)c(C)c1.

What is the InChIKey of 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is KCYQKNVATGUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O2/c1-36-30-37(2)52(38(3)31-36)60-35-59(53(39-16-9-7-10-17-39)54(60)40-18-11-8-12-19-40)42-20-15-21-43(33-42)62-44-24-25-45-47-26-27-48-46-22-13-14-23-50(46)63-56(48)55(47)61(49(45)34-44)51-32-41(28-29-58-51)57(4,5)6/h7-34H,35H2,1-6H3.

What are the key properties of 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole?

12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 821.04 g/mol, XLogP of 14.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 176782972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).