9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole

C66H66N4O — CID 158421666

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole (PubChem CID 158421666) has the molecular formula C66H66N4O and a molecular weight of 931.28 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
• PubChem CID: 158421666
• Molecular Formula: C66H66N4O
• Molecular Weight: 931.28 g/mol
• Exact Mass: 930.52
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
• SMILES: CC(C)c1cccc(C(C)C)c1-c1c[n+](-c2cccc(C(C)(C)c3ccccc3)c2)[c-]n1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C66H66N4O/c1-44(2)55-29-21-30-56(45(3)4)63(55)61-42-68(51-27-20-26-49(36-51)65(8,9)46-22-14-12-15-23-46)43-69(61)52-37-50(66(10,11)47-24-16-13-17-25-47)38-54(40-52)71-53-32-33-58-57-28-18-19-31-59(57)70(60(58)41-53)62-39-48(34-35-67-62)64(5,6)7/h12-42,44-45H,1-11H3
• InChIKey: NPSYICOGXUETAX-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.28
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole (CID 158421666) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole is CC(C)c1cccc(C(C)C)c1-c1c[n+](-c2cccc(C(C)(C)c3ccccc3)c2)[c-]n1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C(C)(C)c2ccccc2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole?

The InChIKey is NPSYICOGXUETAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N4O/c1-44(2)55-29-21-30-56(45(3)4)63(55)61-42-68(51-27-20-26-49(36-51)65(8,9)46-22-14-12-15-23-46)43-69(61)52-37-50(66(10,11)47-24-16-13-17-25-47)38-54(40-52)71-53-32-33-58-57-28-18-19-31-59(57)70(60(58)41-53)62-39-48(34-35-67-62)64(5,6)7/h12-42,44-45H,1-11H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole has a molecular weight of 931.28 g/mol, XLogP of 16.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-[2,6-di(propan-2-yl)phenyl]-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole is sourced from PubChem (CID 158421666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).