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

C69H64N4O — CID 158880667

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

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 158880667) has the molecular formula C69H64N4O and a molecular weight of 965.30 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 158880667
• Molecular Formula: C69H64N4O
• Molecular Weight: 965.30 g/mol
• Exact Mass: 964.51
• IUPAC Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](-c5cc(C(C)(C)c6ccccc6)cc(C(C)(C)c6ccccc6)c5)c(-c5ccccc5)c4)c3)cc1n2-c1cc(C(C)(C)c2ccccc2)ccn1
• InChI: InChI=1S/C69H64N4O/c1-66(2,3)52-33-36-62-61(42-52)60-35-34-59(45-63(60)73(62)65-43-53(37-38-70-65)67(4,5)49-25-16-11-17-26-49)74-58-32-22-31-56(44-58)71-46-64(48-23-14-10-15-24-48)72(47-71)57-40-54(68(6,7)50-27-18-12-19-28-50)39-55(41-57)69(8,9)51-29-20-13-21-30-51/h10-46H,1-9H3
• InChIKey: RGQYEHNBKURORV-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.30
LogP ≤ 5	16.78
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]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 158880667) is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1ccc2c(c1)c1ccc(Oc3cccc(-n4[c-][n+](-c5cc(C(C)(C)c6ccccc6)cc(C(C)(C)c6ccccc6)c5)c(-c5ccccc5)c4)c3)cc1n2-c1cc(C(C)(C)c2ccccc2)ccn1.

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

The InChIKey is RGQYEHNBKURORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64N4O/c1-66(2,3)52-33-36-62-61(42-52)60-35-34-59(45-63(60)73(62)65-43-53(37-38-70-65)67(4,5)49-25-16-11-17-26-49)74-58-32-22-31-56(44-58)71-46-64(48-23-14-10-15-24-48)72(47-71)57-40-54(68(6,7)50-27-18-12-19-28-50)39-55(41-57)69(8,9)51-29-20-13-21-30-51/h10-46H,1-9H3.

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

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 965.30 g/mol, XLogP of 16.78, 12 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]-4-phenyl-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-6-tert-butyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 158880667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).