3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide

C75H56N4O2 — CID 164833865

About 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide

3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (PubChem CID 164833865) has the molecular formula C75H56N4O2 and a molecular weight of 1050.33 g/mol. Its IUPAC name is 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.

Molecular Properties

• Compound Name: 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
• PubChem CID: 164833865
• Molecular Formula: C75H56N4O2
• Molecular Weight: 1050.33 g/mol
• Exact Mass: 1049.47
• IUPAC Name: 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccc(C(C)(C)C)cc4c4ccc(Oc5cccc(-c6coc7c(-c8c(-c9ccccc9)cccc8-c8ccccc8)[n+](-c8c(-c9ccccc9)cccc8-c8ccccc8)[c-]n67)c5)cc43)cc2C)c([2H])c1[2H]
• InChI: InChI=1S/C75H56N4O2/c1-50-43-70(76-47-66(50)55-31-18-9-19-32-55)79-67-42-39-57(75(2,3)4)45-65(67)64-41-40-59(46-68(64)79)81-58-34-20-33-56(44-58)69-48-80-74-73(71-60(51-23-10-5-11-24-51)35-21-36-61(71)52-25-12-6-13-26-52)78(49-77(69)74)72-62(53-27-14-7-15-28-53)37-22-38-63(72)54-29-16-8-17-30-54/h5-48H,1-4H3/i9D,18D,19D,31D,32D
• InChIKey: RENZEAYSLNZYFV-KNMSOWJXSA-N
• XLogP: 19.17
• TPSA: 48.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.33
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?

The IUPAC name of 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (CID 164833865) is 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.

What is the SMILES notation for 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?

The canonical SMILES for 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccc(C(C)(C)C)cc4c4ccc(Oc5cccc(-c6coc7c(-c8c(-c9ccccc9)cccc8-c8ccccc8)[n+](-c8c(-c9ccccc9)cccc8-c8ccccc8)[c-]n67)c5)cc43)cc2C)c([2H])c1[2H].

What is the InChIKey of 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?

The InChIKey is RENZEAYSLNZYFV-KNMSOWJXSA-N. The full InChI is InChI=1S/C75H56N4O2/c1-50-43-70(76-47-66(50)55-31-18-9-19-32-55)79-67-42-39-57(75(2,3)4)45-65(67)64-41-40-59(46-68(64)79)81-58-34-20-33-56(44-58)69-48-80-74-73(71-60(51-23-10-5-11-24-51)35-21-36-61(71)52-25-12-6-13-26-52)78(49-77(69)74)72-62(53-27-14-7-15-28-53)37-22-38-63(72)54-29-16-8-17-30-54/h5-48H,1-4H3/i9D,18D,19D,31D,32D.

What are the key properties of 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?

3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide has a molecular weight of 1050.33 g/mol, XLogP of 19.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is sourced from PubChem (CID 164833865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).