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

C63H60N4O — CID 161071999

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

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole (PubChem CID 161071999) has the molecular formula C63H60N4O and a molecular weight of 889.20 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
• PubChem CID: 161071999
• Molecular Formula: C63H60N4O
• Molecular Weight: 889.20 g/mol
• Exact Mass: 888.48
• IUPAC Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cc(C(C)(C)c7ccccc7)cc(C(C)(C)c7ccccc7)c6)cc5)c4)cc32)c1
• InChI: InChI=1S/C63H60N4O/c1-60(2,3)47-32-33-64-59(40-47)67-57-31-28-48(61(4,5)44-20-13-10-14-21-44)39-56(57)55-30-29-54(42-58(55)67)68-53-27-19-26-51(41-53)65-34-35-66(43-65)52-37-49(62(6,7)45-22-15-11-16-23-45)36-50(38-52)63(8,9)46-24-17-12-18-25-46/h10-42H,1-9H3
• InChIKey: RYBCHUVJGLFKJN-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.20
LogP ≤ 5	15.11
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 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole?

The IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole (CID 161071999) is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole.

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

The canonical SMILES for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole is CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6cc(C(C)(C)c7ccccc7)cc(C(C)(C)c7ccccc7)c6)cc5)c4)cc32)c1.

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

The InChIKey is RYBCHUVJGLFKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N4O/c1-60(2,3)47-32-33-64-59(40-47)67-57-31-28-48(61(4,5)44-20-13-10-14-21-44)39-56(57)55-30-29-54(42-58(55)67)68-53-27-19-26-51(41-53)65-34-35-66(43-65)52-37-49(62(6,7)45-22-15-11-16-23-45)36-50(38-52)63(8,9)46-24-17-12-18-25-46/h10-42H,1-9H3.

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

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole has a molecular weight of 889.20 g/mol, XLogP of 15.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2-phenylpropan-2-yl)carbazole is sourced from PubChem (CID 161071999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).