2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline

C39H30BN3 — CID 174040546

About 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline

2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline (PubChem CID 174040546) has the molecular formula C39H30BN3 and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline.

Molecular Properties

• Compound Name: 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline
• PubChem CID: 174040546
• Molecular Formula: C39H30BN3
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline
• SMILES: Cc1cccc2c1B(c1ccccc1Nc1ccccc1)c1c(n(-c3ccccc3)c3ccccc13)N2c1ccccc1
• InChI: InChI=1S/C39H30BN3/c1-28-16-15-27-36-37(28)40(33-24-12-13-25-34(33)41-29-17-5-2-6-18-29)38-32-23-11-14-26-35(32)42(30-19-7-3-8-20-30)39(38)43(36)31-21-9-4-10-22-31/h2-27,41H,1H3
• InChIKey: LUDGYGYWRGBEBW-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 20.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline?

The IUPAC name of 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline (CID 174040546) is 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline.

What is the SMILES notation for 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline?

The canonical SMILES for 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline is Cc1cccc2c1B(c1ccccc1Nc1ccccc1)c1c(n(-c3ccccc3)c3ccccc13)N2c1ccccc1.

What is the InChIKey of 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline?

The InChIKey is LUDGYGYWRGBEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30BN3/c1-28-16-15-27-36-37(28)40(33-24-12-13-25-34(33)41-29-17-5-2-6-18-29)38-32-23-11-14-26-35(32)42(30-19-7-3-8-20-30)39(38)43(36)31-21-9-4-10-22-31/h2-27,41H,1H3.

What are the key properties of 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline?

2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline has a molecular weight of 551.50 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline is sourced from PubChem (CID 174040546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).