9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole

C₄₀H₂₆N₂S — CID 153462812

About 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole (PubChem CID 153462812) has the molecular formula C₄₀H₂₆N₂S and a molecular weight of 566.73 g/mol. Its IUPAC name is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
• PubChem CID: 153462812
• Molecular Formula: C₄₀H₂₆N₂S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.18
• IUPAC Name: 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cccc2c1sc1c3c(ccc12)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C40H26N2S/c1-40(2)30-17-7-4-14-28(30)36-31(40)23-22-27-26-15-10-16-29(38(26)43-39(27)36)37-32(41-3)18-11-21-35(37)42-33-19-8-5-12-24(33)25-13-6-9-20-34(25)42/h4-23H,1-2H3
• InChIKey: HSUPHEAGMLZMJJ-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 9.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?

The IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole (CID 153462812) is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole.

What is the SMILES notation for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?

The canonical SMILES for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1cccc2c1sc1c3c(ccc12)C(C)(C)c1ccccc1-3.

What is the InChIKey of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?

The InChIKey is HSUPHEAGMLZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-40(2)30-17-7-4-14-28(30)36-31(40)23-22-27-26-15-10-16-29(38(26)43-39(27)36)37-32(41-3)18-11-21-35(37)42-33-19-8-5-12-24(33)25-13-6-9-20-34(25)42/h4-23H,1-2H3.

What are the key properties of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole?

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole has a molecular weight of 566.73 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole is sourced from PubChem (CID 153462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153462812 — identifiers, structure, computed properties (public domain)

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