7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile

C35H25N5O — CID 167415079

About 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile

7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile (PubChem CID 167415079) has the molecular formula C35H25N5O and a molecular weight of 531.62 g/mol. Its IUPAC name is 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
• PubChem CID: 167415079
• Molecular Formula: C35H25N5O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.21
• IUPAC Name: 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
• SMILES: Cc1cccc(C)c1-n1[c-][n+](-c2cccc(Oc3ccc4c5cc(C#N)ccc5n(-c5ccccn5)c4c3)c2)cc1
• InChI: InChI=1S/C35H25N5O/c1-24-7-5-8-25(2)35(24)39-18-17-38(23-39)27-9-6-10-28(20-27)41-29-13-14-30-31-19-26(22-36)12-15-32(31)40(33(30)21-29)34-11-3-4-16-37-34/h3-21H,1-2H3
• InChIKey: UVKCGZOEXIUVKG-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 59.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	7.33
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-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?

The IUPAC name of 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile (CID 167415079) is 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile.

What is the SMILES notation for 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?

The canonical SMILES for 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile is Cc1cccc(C)c1-n1[c-][n+](-c2cccc(Oc3ccc4c5cc(C#N)ccc5n(-c5ccccn5)c4c3)c2)cc1.

What is the InChIKey of 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?

The InChIKey is UVKCGZOEXIUVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O/c1-24-7-5-8-25(2)35(24)39-18-17-38(23-39)27-9-6-10-28(20-27)41-29-13-14-30-31-19-26(22-36)12-15-32(31)40(33(30)21-29)34-11-3-4-16-37-34/h3-21H,1-2H3.

What are the key properties of 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile?

7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile has a molecular weight of 531.62 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(2,6-dimethylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile is sourced from PubChem (CID 167415079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).