2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline

C53H52BNOSi — CID 140835322

About 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline

2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline (PubChem CID 140835322) has the molecular formula C53H52BNOSi and a molecular weight of 757.90 g/mol. Its IUPAC name is 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline
• PubChem CID: 140835322
• Molecular Formula: C53H52BNOSi
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.39
• IUPAC Name: 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C53H52BNOSi/c1-34(2)39-31-43(35(3)4)53(44(32-39)36(5)6)54-45-21-15-16-22-49(45)56-50-33-40(25-26-46(50)54)55-47-27-23-37(7)29-51(47)57(41-17-11-9-12-18-41,42-19-13-10-14-20-42)52-30-38(8)24-28-48(52)55/h9-36H,1-8H3
• InChIKey: PJMPEDGNTBXXSY-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	9.46
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 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline?

The IUPAC name of 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline (CID 140835322) is 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline.

What is the SMILES notation for 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline?

The canonical SMILES for 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline?

The InChIKey is PJMPEDGNTBXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52BNOSi/c1-34(2)39-31-43(35(3)4)53(44(32-39)36(5)6)54-45-21-15-16-22-49(45)56-50-33-40(25-26-46(50)54)55-47-27-23-37(7)29-51(47)57(41-17-11-9-12-18-41,42-19-13-10-14-20-42)52-30-38(8)24-28-48(52)55/h9-36H,1-8H3.

What are the key properties of 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline?

2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline has a molecular weight of 757.90 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-10,10-diphenyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]benzo[b][1,4]benzazasiline is sourced from PubChem (CID 140835322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).