2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C40H35BN3O2P — CID 177149663

About 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 177149663) has the molecular formula C40H35BN3O2P and a molecular weight of 631.53 g/mol. Its IUPAC name is 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 177149663
• Molecular Formula: C40H35BN3O2P
• Molecular Weight: 631.53 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cp1c2ccccc2c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C40H35BN3O2P/c1-39(2)40(3,4)46-41(45-39)29-21-23-30(28-20-22-32-31-18-12-13-19-34(31)47(5)35(32)24-28)33(25-29)38-43-36(26-14-8-6-9-15-26)42-37(44-38)27-16-10-7-11-17-27/h6-25H,1-5H3
• InChIKey: DDRQNMOTIWKPOY-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 177149663) is 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Cp1c2ccccc2c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is DDRQNMOTIWKPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN3O2P/c1-39(2)40(3,4)46-41(45-39)29-21-23-30(28-20-22-32-31-18-12-13-19-34(31)47(5)35(32)24-28)33(25-29)38-43-36(26-14-8-6-9-15-26)42-37(44-38)27-16-10-7-11-17-27/h6-25H,1-5H3.

What are the key properties of 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 631.53 g/mol, XLogP of 9.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-methylbenzo[b]phosphindol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 177149663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).