tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide

C27H13BF15O3Si- — CID 87776589

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide
SMILESCO[Si](OC)(OC)c1ccc([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)cc1
InChIInChI=1S/C27H13BF15O3Si/c1-44-47(45-2,46-3)9-6-4-8(5-7-9)28(10-13(29)19(35)25(41)20(36)14(10)30,11-15(31)21(37)26(42)22(38)16(11)32)12-17(33)23(39)27(43)24(40)18(12)34/h4-7H,1-3H3/q-1
InChIKeySHPLOBJEZKUPAI-UHFFFAOYSA-N
MW709.27 g/mol
LogP4.24
Rot. Bonds8

About tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide

tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide (PubChem CID 87776589) has the molecular formula C27H13BF15O3Si- and a molecular weight of 709.27 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide
PubChem CID87776589
Molecular FormulaC27H13BF15O3Si-
Molecular Weight709.27 g/mol
Exact Mass709.05
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide
SMILESCO[Si](OC)(OC)c1ccc([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)cc1
InChIInChI=1S/C27H13BF15O3Si/c1-44-47(45-2,46-3)9-6-4-8(5-7-9)28(10-13(29)19(35)25(41)20(36)14(10)30,11-15(31)21(37)26(42)22(38)16(11)32)12-17(33)23(39)27(43)24(40)18(12)34/h4-7H,1-3H3/q-1
InChIKeySHPLOBJEZKUPAI-UHFFFAOYSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

CID 45073643
CID 45073643
CID 21903287
CID 21903287
CID 3571536
CID 3571536
CID 109612
CID 109612
CID 12031056
CID 12031056
CID 44890704
CID 44890704
CID 10169188
CID 10169188
CID 11320769
CID 11320769
CID 11498398
CID 11498398
CID 13685715
CID 13685715
CID 17791936
CID 17791936
CID 17940627
CID 17940627

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide (CID 87776589) is tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide is CO[Si](OC)(OC)c1ccc([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)cc1.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide?
The InChIKey is SHPLOBJEZKUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13BF15O3Si/c1-44-47(45-2,46-3)9-6-4-8(5-7-9)28(10-13(29)19(35)25(41)20(36)14(10)30,11-15(31)21(37)26(42)22(38)16(11)32)12-17(33)23(39)27(43)24(40)18(12)34/h4-7H,1-3H3/q-1.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide has a molecular weight of 709.27 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(4-trimethoxysilylphenyl)boranuide is sourced from PubChem (CID 87776589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).