10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine

C57H53BGeN2 — CID 159748167

About 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine

10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine (PubChem CID 159748167) has the molecular formula C57H53BGeN2 and a molecular weight of 849.49 g/mol. Its IUPAC name is 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine.

Molecular Properties

• Compound Name: 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine
• PubChem CID: 159748167
• Molecular Formula: C57H53BGeN2
• Molecular Weight: 849.49 g/mol
• Exact Mass: 850.35
• IUPAC Name: 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc(N4c5ccccc5[Ge](c5ccccc5)(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C57H53BGeN2/c1-39(2)42-36-47(40(3)4)57(48(37-42)41(5)6)58-49-28-16-19-31-53(49)60(45-26-14-9-15-27-45)56-38-46(34-35-50(56)58)61-54-32-20-17-29-51(54)59(43-22-10-7-11-23-43,44-24-12-8-13-25-44)52-30-18-21-33-55(52)61/h7-41H,1-6H3
• InChIKey: NPMNJAXEVQAWHT-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.49
LogP ≤ 5	10.52
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 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine?

The IUPAC name of 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine (CID 159748167) is 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine.

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

The canonical SMILES for 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine is CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc(N4c5ccccc5[Ge](c5ccccc5)(c5ccccc5)c5ccccc54)ccc32)c(C(C)C)c1.

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

The InChIKey is NPMNJAXEVQAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53BGeN2/c1-39(2)42-36-47(40(3)4)57(48(37-42)41(5)6)58-49-28-16-19-31-53(49)60(45-26-14-9-15-27-45)56-38-46(34-35-50(56)58)61-54-32-20-17-29-51(54)59(43-22-10-7-11-23-43,44-24-12-8-13-25-44)52-30-18-21-33-55(52)61/h7-41H,1-6H3.

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

10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine has a molecular weight of 849.49 g/mol, XLogP of 10.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-diphenyl-5-[5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinin-3-yl]benzo[b][1,4]benzazagermine is sourced from PubChem (CID 159748167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).