4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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

C50H30B2F10N2O4 — CID 154622786

About 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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 154622786) has the molecular formula C50H30B2F10N2O4 and a molecular weight of 934.40 g/mol. Its IUPAC name is 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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: 154622786
• Molecular Formula: C50H30B2F10N2O4
• Molecular Weight: 934.40 g/mol
• Exact Mass: 934.22
• IUPAC Name: 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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: Fc1c(F)c(F)c(C2C(c3cc[n+]([B-]4(c5ccccc5)Oc5ccccc5O4)cc3)C(c3c(F)c(F)c(F)c(F)c3F)C2c2cc[n+]([B-]3(c4ccccc4)Oc4ccccc4O3)cc2)c(F)c1F
• InChI: InChI=1S/C50H30B2F10N2O4/c53-41-39(42(54)46(58)49(61)45(41)57)37-35(27-19-23-63(24-20-27)51(29-11-3-1-4-12-29)65-31-15-7-8-16-32(31)66-51)38(40-43(55)47(59)50(62)48(60)44(40)56)36(37)28-21-25-64(26-22-28)52(30-13-5-2-6-14-30)67-33-17-9-10-18-34(33)68-52/h1-26,35-38H
• InChIKey: PDIGKPJJIVICDV-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.40
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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 154622786) is 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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 Fc1c(F)c(F)c(C2C(c3cc[n+]([B-]4(c5ccccc5)Oc5ccccc5O4)cc3)C(c3c(F)c(F)c(F)c(F)c3F)C2c2cc[n+]([B-]3(c4ccccc4)Oc4ccccc4O3)cc2)c(F)c1F.

What is the InChIKey of 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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 PDIGKPJJIVICDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30B2F10N2O4/c53-41-39(42(54)46(58)49(61)45(41)57)37-35(27-19-23-63(24-20-27)51(29-11-3-1-4-12-29)65-31-15-7-8-16-32(31)66-51)38(40-43(55)47(59)50(62)48(60)44(40)56)36(37)28-21-25-64(26-22-28)52(30-13-5-2-6-14-30)67-33-17-9-10-18-34(33)68-52/h1-26,35-38H.

What are the key properties of 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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-bis(2,3,4,5,6-pentafluorophenyl)-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 934.40 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-bis(2,3,4,5,6-pentafluorophenyl)-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 154622786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).