[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane

C36H27BF10OSi — CID 134903498

IUPAC[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane
SMILESCOc1ccc(-c2ccc(C(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C36H27BF10OSi/c1-48-22-16-14-19(15-17-22)18-10-12-20(13-11-18)23(36(49(2,3)4)21-8-6-5-7-9-21)37(24-26(38)30(42)34(46)31(43)27(24)39)25-28(40)32(44)35(47)33(45)29(25)41/h5-17,23,36H,1-4H3
InChIKeyFJCXDDDOCZEFAX-UHFFFAOYSA-N
MW704.49 g/mol
LogP9.35
Rot. Bonds9

About [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane

[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane (PubChem CID 134903498) has the molecular formula C36H27BF10OSi and a molecular weight of 704.49 g/mol. Its IUPAC name is [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane.

Molecular Properties

Compound Name[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane
PubChem CID134903498
Molecular FormulaC36H27BF10OSi
Molecular Weight704.49 g/mol
Exact Mass704.18
IUPAC Name[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane
SMILESCOc1ccc(-c2ccc(C(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C36H27BF10OSi/c1-48-22-16-14-19(15-17-22)18-10-12-20(13-11-18)23(36(49(2,3)4)21-8-6-5-7-9-21)37(24-26(38)30(42)34(46)31(43)27(24)39)25-28(40)32(44)35(47)33(45)29(25)41/h5-17,23,36H,1-4H3
InChIKeyFJCXDDDOCZEFAX-UHFFFAOYSA-N
XLogP9.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane?
The IUPAC name of [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane (CID 134903498) is [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane.
What is the SMILES notation for [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane?
The canonical SMILES for [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane is COc1ccc(-c2ccc(C(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(c3ccccc3)[Si](C)(C)C)cc2)cc1.
What is the InChIKey of [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane?
The InChIKey is FJCXDDDOCZEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BF10OSi/c1-48-22-16-14-19(15-17-22)18-10-12-20(13-11-18)23(36(49(2,3)4)21-8-6-5-7-9-21)37(24-26(38)30(42)34(46)31(43)27(24)39)25-28(40)32(44)35(47)33(45)29(25)41/h5-17,23,36H,1-4H3.
What are the key properties of [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane?
[2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane has a molecular weight of 704.49 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bis(2,3,4,5,6-pentafluorophenyl)boranyl-2-[4-(4-methoxyphenyl)phenyl]-1-phenylethyl]-trimethylsilane is sourced from PubChem (CID 134903498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).