2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C47H36N4O — CID 171610282

About 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 171610282) has the molecular formula C47H36N4O and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 171610282
• Molecular Formula: C47H36N4O
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.29
• IUPAC Name: 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c4)cc32)c1
• InChI: InChI=1S/C47H36N4O/c1-33(2)36-25-26-48-46(29-36)51-44-22-10-9-19-42(44)43-24-23-39(31-45(43)51)52-38-18-11-17-37(30-38)49-27-28-50(32-49)47-40(34-13-5-3-6-14-34)20-12-21-41(47)35-15-7-4-8-16-35/h3-31,33H,1-2H3
• InChIKey: SRNQYFAXRYCUOT-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	11.30
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-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 171610282) is 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is SRNQYFAXRYCUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O/c1-33(2)36-25-26-48-46(29-36)51-44-22-10-9-19-42(44)43-24-23-39(31-45(43)51)52-38-18-11-17-37(30-38)49-27-28-50(32-49)47-40(34-13-5-3-6-14-34)20-12-21-41(47)35-15-7-4-8-16-35/h3-31,33H,1-2H3.

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

2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 672.83 g/mol, XLogP of 11.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 171610282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).