bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane

C54H41BN2 — CID 123468655

About bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane

bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane (PubChem CID 123468655) has the molecular formula C54H41BN2 and a molecular weight of 728.75 g/mol. Its IUPAC name is bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane.

Molecular Properties

• Compound Name: bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane
• PubChem CID: 123468655
• Molecular Formula: C54H41BN2
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.34
• IUPAC Name: bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane
• SMILES: Cc1cc2ccccc2c(C)c1B(c1ccc2c(c1)c1ccc3c4ccccc4n(-c4ccccc4)c3c1n2-c1ccccc1)c1c(C)cc2ccccc2c1C
• InChI: InChI=1S/C54H41BN2/c1-34-31-38-17-11-13-23-43(38)36(3)51(34)55(52-35(2)32-39-18-12-14-24-44(39)37(52)4)40-27-30-50-48(33-40)47-29-28-46-45-25-15-16-26-49(45)56(41-19-7-5-8-20-41)53(46)54(47)57(50)42-21-9-6-10-22-42/h5-33H,1-4H3
• InChIKey: LSJRRNNRUWETQB-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	11.94
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 bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane?

The IUPAC name of bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane (CID 123468655) is bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane.

What is the SMILES notation for bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane?

The canonical SMILES for bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane is Cc1cc2ccccc2c(C)c1B(c1ccc2c(c1)c1ccc3c4ccccc4n(-c4ccccc4)c3c1n2-c1ccccc1)c1c(C)cc2ccccc2c1C.

What is the InChIKey of bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane?

The InChIKey is LSJRRNNRUWETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41BN2/c1-34-31-38-17-11-13-23-43(38)36(3)51(34)55(52-35(2)32-39-18-12-14-24-44(39)37(52)4)40-27-30-50-48(33-40)47-29-28-46-45-25-15-16-26-49(45)56(41-19-7-5-8-20-41)53(46)54(47)57(50)42-21-9-6-10-22-42/h5-33H,1-4H3.

What are the key properties of bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane?

bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane has a molecular weight of 728.75 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-dimethylnaphthalen-2-yl)-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)borane is sourced from PubChem (CID 123468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).