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

C54H38N4O2 — CID 164833987

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

7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (PubChem CID 164833987) has the molecular formula C54H38N4O2 and a molecular weight of 779.95 g/mol. Its IUPAC name is 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.

Molecular Properties

• Compound Name: 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
• PubChem CID: 164833987
• Molecular Formula: C54H38N4O2
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.33
• IUPAC Name: 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-c6coc7c(-c8c(-c9ccccc9)cccc8-c8ccccc8)[n+](C)[c-]n67)c5)cc43)cc2C)c([2H])c1[2H]
• InChI: InChI=1S/C54H38N4O2/c1-36-30-51(55-33-47(36)39-20-10-5-11-21-39)58-48-27-13-12-24-45(48)46-29-28-42(32-49(46)58)60-41-23-14-22-40(31-41)50-34-59-54-53(56(2)35-57(50)54)52-43(37-16-6-3-7-17-37)25-15-26-44(52)38-18-8-4-9-19-38/h3-34H,1-2H3/i5D,10D,11D,20D,21D
• InChIKey: GYDOEWVPQQQKLJ-OKIBCVMTSA-N
• XLogP: 13.08
• TPSA: 48.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	13.08
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 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide?

The IUPAC name of 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide (CID 164833987) is 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide.

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

The canonical SMILES for 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccccc4c4ccc(Oc5cccc(-c6coc7c(-c8c(-c9ccccc9)cccc8-c8ccccc8)[n+](C)[c-]n67)c5)cc43)cc2C)c([2H])c1[2H].

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

The InChIKey is GYDOEWVPQQQKLJ-OKIBCVMTSA-N. The full InChI is InChI=1S/C54H38N4O2/c1-36-30-51(55-33-47(36)39-20-10-5-11-21-39)58-48-27-13-12-24-45(48)46-29-28-42(32-49(46)58)60-41-23-14-22-40(31-41)50-34-59-54-53(56(2)35-57(50)54)52-43(37-16-6-3-7-17-37)25-15-26-44(52)38-18-8-4-9-19-38/h3-34H,1-2H3/i5D,10D,11D,20D,21D.

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

7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide has a molecular weight of 779.95 g/mol, XLogP of 13.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide is sourced from PubChem (CID 164833987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).