(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane

C42H10BF17O2 — CID 141042688

About (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane

(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane (PubChem CID 141042688) has the molecular formula C42H10BF17O2 and a molecular weight of 880.32 g/mol. Its IUPAC name is (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane
• PubChem CID: 141042688
• Molecular Formula: C42H10BF17O2
• Molecular Weight: 880.32 g/mol
• Exact Mass: 880.05
• IUPAC Name: (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane
• SMILES: Fc1cc(F)c(F)c(-c2ccccc2OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c2c(F)c(F)c(F)c3c(F)c4c(F)cccc4cc23)c1
• InChI: InChI=1S/C42H10BF17O2/c44-12-9-14(28(47)17(46)10-12)13-5-1-2-7-18(13)61-43(27-15-8-11-4-3-6-16(45)19(11)29(48)20(15)30(49)40(59)38(27)57)62-42-26-22-21-23(31(50)32(51)25(22)36(55)41(42)60)34(53)39(58)35(54)24(21)33(52)37(26)56/h1-10H
• InChIKey: SLTZXSFUHJZDBO-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.32
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane?

The IUPAC name of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane (CID 141042688) is (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane.

What is the SMILES notation for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane?

The canonical SMILES for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane is Fc1cc(F)c(F)c(-c2ccccc2OB(Oc2c(F)c(F)c3c(F)c(F)c4c(F)c(F)c(F)c5c(F)c(F)c2c3c45)c2c(F)c(F)c(F)c3c(F)c4c(F)cccc4cc23)c1.

What is the InChIKey of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane?

The InChIKey is SLTZXSFUHJZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H10BF17O2/c44-12-9-14(28(47)17(46)10-12)13-5-1-2-7-18(13)61-43(27-15-8-11-4-3-6-16(45)19(11)29(48)20(15)30(49)40(59)38(27)57)62-42-26-22-21-23(31(50)32(51)25(22)36(55)41(42)60)34(53)39(58)35(54)24(21)33(52)37(26)56/h1-10H.

What are the key properties of (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane?

(2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane has a molecular weight of 880.32 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl)oxy-(2,3,4,5,10-pentafluoroanthracen-1-yl)-[2-(2,3,5-trifluorophenyl)phenoxy]borane is sourced from PubChem (CID 141042688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).