9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole

C48H40N4 — CID 155614495

About 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole

9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole (PubChem CID 155614495) has the molecular formula C48H40N4 and a molecular weight of 672.88 g/mol. Its IUPAC name is 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
• PubChem CID: 155614495
• Molecular Formula: C48H40N4
• Molecular Weight: 672.88 g/mol
• Exact Mass: 672.33
• IUPAC Name: 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
• SMILES: CN1CN(c2cccc(C3(c4cc(C(C)(C)C)cc(-n5c6ccccc6c6ccccc65)n4)c4ccccc4-c4ccccc43)c2)c2ccccc21
• InChI: InChI=1S/C48H40N4/c1-47(2,3)33-29-45(49-46(30-33)52-41-24-11-7-20-37(41)38-21-8-12-25-42(38)52)48(39-22-9-5-18-35(39)36-19-6-10-23-40(36)48)32-16-15-17-34(28-32)51-31-50(4)43-26-13-14-27-44(43)51/h5-30H,31H2,1-4H3
• InChIKey: NPUFKDMVOXXTTO-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole?

The IUPAC name of 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole (CID 155614495) is 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole.

What is the SMILES notation for 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole?

The canonical SMILES for 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole is CN1CN(c2cccc(C3(c4cc(C(C)(C)C)cc(-n5c6ccccc6c6ccccc65)n4)c4ccccc4-c4ccccc43)c2)c2ccccc21.

What is the InChIKey of 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole?

The InChIKey is NPUFKDMVOXXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N4/c1-47(2,3)33-29-45(49-46(30-33)52-41-24-11-7-20-37(41)38-21-8-12-25-42(38)52)48(39-22-9-5-18-35(39)36-19-6-10-23-40(36)48)32-16-15-17-34(28-32)51-31-50(4)43-26-13-14-27-44(43)51/h5-30H,31H2,1-4H3.

What are the key properties of 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole?

9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole has a molecular weight of 672.88 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole is sourced from PubChem (CID 155614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).