11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole

C36H26BNS — CID 169073505

About 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole

11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole (PubChem CID 169073505) has the molecular formula C36H26BNS and a molecular weight of 515.49 g/mol. Its IUPAC name is 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole
• PubChem CID: 169073505
• Molecular Formula: C36H26BNS
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.19
• IUPAC Name: 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole
• SMILES: Cc1cccc(C)c1B1c2ccccc2Sc2cc(-n3c4ccccc4c4ccc5ccccc5c43)ccc21
• InChI: InChI=1S/C36H26BNS/c1-23-10-9-11-24(2)35(23)37-30-15-6-8-17-33(30)39-34-22-26(19-21-31(34)37)38-32-16-7-5-14-28(32)29-20-18-25-12-3-4-13-27(25)36(29)38/h3-22H,1-2H3
• InChIKey: VKXADIOVSCLLQS-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole?

The IUPAC name of 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole (CID 169073505) is 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole.

What is the SMILES notation for 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole?

The canonical SMILES for 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole is Cc1cccc(C)c1B1c2ccccc2Sc2cc(-n3c4ccccc4c4ccc5ccccc5c43)ccc21.

What is the InChIKey of 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole?

The InChIKey is VKXADIOVSCLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BNS/c1-23-10-9-11-24(2)35(23)37-30-15-6-8-17-33(30)39-34-22-26(19-21-31(34)37)38-32-16-7-5-14-28(32)29-20-18-25-12-3-4-13-27(25)36(29)38/h3-22H,1-2H3.

What are the key properties of 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole?

11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole has a molecular weight of 515.49 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole is sourced from PubChem (CID 169073505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).