3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile

C36H30N5O+ — CID 155636117

About 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile (PubChem CID 155636117) has the molecular formula C36H30N5O+ and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
• PubChem CID: 155636117
• Molecular Formula: C36H30N5O+
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.24
• IUPAC Name: 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
• SMILES: C[n+]1cn(-c2cc(C#N)cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C36H30N5O/c1-36(2,3)25-15-16-38-35(19-25)41-31-10-6-5-9-29(31)30-14-13-27(21-34(30)41)42-28-18-24(22-37)17-26(20-28)40-23-39(4)32-11-7-8-12-33(32)40/h5-21,23H,1-4H3/q+1
• InChIKey: LDMUVGDBJXQVAX-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 59.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?

The IUPAC name of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile (CID 155636117) is 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile.

What is the SMILES notation for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?

The canonical SMILES for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile is C[n+]1cn(-c2cc(C#N)cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?

The InChIKey is LDMUVGDBJXQVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N5O/c1-36(2,3)25-15-16-38-35(19-25)41-31-10-6-5-9-29(31)30-14-13-27(21-34(30)41)42-28-18-24(22-37)17-26(20-28)40-23-39(4)32-11-7-8-12-33(32)40/h5-21,23H,1-4H3/q+1.

What are the key properties of 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile?

3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile has a molecular weight of 548.67 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile is sourced from PubChem (CID 155636117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).