tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium

C64H36BF20P — CID 18441208

About tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium

tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium (PubChem CID 18441208) has the molecular formula C64H36BF20P and a molecular weight of 1226.74 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium.

Molecular Properties

• Compound Name: tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium
• PubChem CID: 18441208
• Molecular Formula: C64H36BF20P
• Molecular Weight: 1226.74 g/mol
• Exact Mass: 1226.23
• IUPAC Name: tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium
• SMILES: Cc1cccc(C)c1[PH+](c1c(C)cccc1C)c1c(C)cccc1C.Fc1ccc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)ccc34)(c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c(F)c(F)c(F)c2c1F
• InChI: InChI=1S/C40H8BF20.C24H27P/c42-13-5-1-9-17(25(13)46)29(50)37(58)33(54)21(9)41(22-10-2-6-14(43)26(47)18(10)30(51)38(59)34(22)55,23-11-3-7-15(44)27(48)19(11)31(52)39(60)35(23)56)24-12-4-8-16(45)28(49)20(12)32(53)40(61)36(24)57;1-16-10-7-11-17(2)22(16)25(23-18(3)12-8-13-19(23)4)24-20(5)14-9-15-21(24)6/h1-8H;7-15H,1-6H3/q-1;/p+1
• InChIKey: HCUKHOOFWFEUES-UHFFFAOYSA-O
• XLogP: 15.49
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.74
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium?

The IUPAC name of tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium (CID 18441208) is tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium.

What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium?

The canonical SMILES for tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium is Cc1cccc(C)c1[PH+](c1c(C)cccc1C)c1c(C)cccc1C.Fc1ccc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)ccc34)(c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c(F)c(F)c(F)c2c1F.

What is the InChIKey of tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium?

The InChIKey is HCUKHOOFWFEUES-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H8BF20.C24H27P/c42-13-5-1-9-17(25(13)46)29(50)37(58)33(54)21(9)41(22-10-2-6-14(43)26(47)18(10)30(51)38(59)34(22)55,23-11-3-7-15(44)27(48)19(11)31(52)39(60)35(23)56)24-12-4-8-16(45)28(49)20(12)32(53)40(61)36(24)57;1-16-10-7-11-17(2)22(16)25(23-18(3)12-8-13-19(23)4)24-20(5)14-9-15-21(24)6/h1-8H;7-15H,1-6H3/q-1;/p+1.

What are the key properties of tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium?

tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium has a molecular weight of 1226.74 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide;tris(2,6-dimethylphenyl)phosphanium is sourced from PubChem (CID 18441208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).