4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

C50H40B2N2O4 — CID 154622788

About 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (PubChem CID 154622788) has the molecular formula C50H40B2N2O4 and a molecular weight of 754.50 g/mol. Its IUPAC name is 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
• PubChem CID: 154622788
• Molecular Formula: C50H40B2N2O4
• Molecular Weight: 754.50 g/mol
• Exact Mass: 754.32
• IUPAC Name: 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
• SMILES: c1ccc(C2C(c3cc[n+]([B-]4(c5ccccc5)Oc5ccccc5O4)cc3)C(c3ccccc3)C2c2cc[n+]([B-]3(c4ccccc4)Oc4ccccc4O3)cc2)cc1
• InChI: InChI=1S/C50H40B2N2O4/c1-5-17-37(18-6-1)47-49(39-29-33-53(34-30-39)51(41-21-9-3-10-22-41)55-43-25-13-14-26-44(43)56-51)48(38-19-7-2-8-20-38)50(47)40-31-35-54(36-32-40)52(42-23-11-4-12-24-42)57-45-27-15-16-28-46(45)58-52/h1-36,47-50H
• InChIKey: NOFKYARZLKCOBY-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.50
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The IUPAC name of 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (CID 154622788) is 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

What is the SMILES notation for 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The canonical SMILES for 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is c1ccc(C2C(c3cc[n+]([B-]4(c5ccccc5)Oc5ccccc5O4)cc3)C(c3ccccc3)C2c2cc[n+]([B-]3(c4ccccc4)Oc4ccccc4O3)cc2)cc1.

What is the InChIKey of 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The InChIKey is NOFKYARZLKCOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40B2N2O4/c1-5-17-37(18-6-1)47-49(39-29-33-53(34-30-39)51(41-21-9-3-10-22-41)55-43-25-13-14-26-44(43)56-51)48(38-19-7-2-8-20-38)50(47)40-31-35-54(36-32-40)52(42-23-11-4-12-24-42)57-45-27-15-16-28-46(45)58-52/h1-36,47-50H.

What are the key properties of 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium has a molecular weight of 754.50 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-diphenyl-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is sourced from PubChem (CID 154622788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).