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

C53H50BNOSi — CID 140835443

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

2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 140835443) has the molecular formula C53H50BNOSi and a molecular weight of 755.89 g/mol. Its IUPAC name is 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 140835443
• Molecular Formula: C53H50BNOSi
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.38
• IUPAC Name: 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C53H50BNOSi/c1-32(2)37-29-41(33(3)4)53(42(30-37)34(5)6)54-43-17-11-12-18-47(43)56-48-31-38(23-24-44(48)54)55-45-25-21-35(7)27-51(45)57(52-28-36(8)22-26-46(52)55)49-19-13-9-15-39(49)40-16-10-14-20-50(40)57/h9-34H,1-8H3
• InChIKey: KHGGKSZHVDXVRG-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	9.44
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-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The IUPAC name of 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 140835443) is 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

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

The canonical SMILES for 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is Cc1ccc2c(c1)[Si]1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc2c(c1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

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

The InChIKey is KHGGKSZHVDXVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50BNOSi/c1-32(2)37-29-41(33(3)4)53(42(30-37)34(5)6)54-43-17-11-12-18-47(43)56-48-31-38(23-24-44(48)54)55-45-25-21-35(7)27-51(45)57(52-28-36(8)22-26-46(52)55)49-19-13-9-15-39(49)40-16-10-14-20-50(40)57/h9-34H,1-8H3.

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

2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 755.89 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dimethyl-5-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 140835443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).