2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole

C33H28N5O+ — CID 172634674

About 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole

2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole (PubChem CID 172634674) has the molecular formula C33H28N5O+ and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole
• PubChem CID: 172634674
• Molecular Formula: C33H28N5O+
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-[n+]5c[nH]c6ccccc65)c4)cc32)n1
• InChI: InChI=1S/C33H27N5O/c1-33(2,3)31-17-18-34-32(36-31)38-28-13-6-4-11-25(28)26-16-15-24(20-30(26)38)39-23-10-8-9-22(19-23)37-21-35-27-12-5-7-14-29(27)37/h4-21H,1-3H3/p+1
• InChIKey: NPRZVERCCUWGNI-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole?

The IUPAC name of 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole (CID 172634674) is 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole.

What is the SMILES notation for 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole?

The canonical SMILES for 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-[n+]5c[nH]c6ccccc65)c4)cc32)n1.

What is the InChIKey of 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole?

The InChIKey is NPRZVERCCUWGNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H27N5O/c1-33(2,3)31-17-18-34-32(36-31)38-28-13-6-4-11-25(28)26-16-15-24(20-30(26)38)39-23-10-8-9-22(19-23)37-21-35-27-12-5-7-14-29(27)37/h4-21H,1-3H3/p+1.

What are the key properties of 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole?

2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole has a molecular weight of 510.62 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3H-benzimidazol-1-ium-1-yl)phenoxy]-9-(4-tert-butylpyrimidin-2-yl)carbazole is sourced from PubChem (CID 172634674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).