[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide

C46H24BF19O3Si — CID 139766393

About [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide

[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide (PubChem CID 139766393) has the molecular formula C46H24BF19O3Si and a molecular weight of 1024.55 g/mol. Its IUPAC name is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide.

Molecular Properties

• Compound Name: [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide
• PubChem CID: 139766393
• Molecular Formula: C46H24BF19O3Si
• Molecular Weight: 1024.55 g/mol
• Exact Mass: 1024.13
• IUPAC Name: [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide
• SMILES: C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.CO[Si](OC)(OC)c1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C27H9BF19O3Si.C19H15/c1-48-51(49-2,50-3)27-25(46)14(35)7(15(36)26(27)47)28(4-8(29)16(37)22(43)17(38)9(4)30,5-10(31)18(39)23(44)19(40)11(5)32)6-12(33)20(41)24(45)21(42)13(6)34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-3H3;1-15H/q-1;+1
• InChIKey: NMKPBFQGXQUHMT-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.55
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide?

The IUPAC name of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide (CID 139766393) is [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide.

What is the SMILES notation for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide?

The canonical SMILES for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.CO[Si](OC)(OC)c1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide?

The InChIKey is NMKPBFQGXQUHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H9BF19O3Si.C19H15/c1-48-51(49-2,50-3)27-25(46)14(35)7(15(36)26(27)47)28(4-8(29)16(37)22(43)17(38)9(4)30,5-10(31)18(39)23(44)19(40)11(5)32)6-12(33)20(41)24(45)21(42)13(6)34;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-3H3;1-15H/q-1;+1.

What are the key properties of [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide?

[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide has a molecular weight of 1024.55 g/mol, XLogP of 9.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;tris(2,3,4,5,6-pentafluorophenyl)-(2,3,5,6-tetrafluoro-4-trimethoxysilylphenyl)boranuide is sourced from PubChem (CID 139766393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).