[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C27H13BF15OSi- — CID 87778714

IUPAC[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCO[Si](C)(C)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/C27H13BF15OSi/c1-44-45(2,3)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
InChIKeyHJWJFJBRSSHUHQ-UHFFFAOYSA-N
MW677.27 g/mol
LogP5.21
Rot. Bonds6

About [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87778714) has the molecular formula C27H13BF15OSi- and a molecular weight of 677.27 g/mol. Its IUPAC name is [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87778714
Molecular FormulaC27H13BF15OSi-
Molecular Weight677.27 g/mol
Exact Mass677.06
IUPAC Name[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCO[Si](C)(C)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/C27H13BF15OSi/c1-44-45(2,3)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
InChIKeyHJWJFJBRSSHUHQ-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.27
LogP ≤ 55.21
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 [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87778714) is [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CO[Si](C)(C)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 [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is HJWJFJBRSSHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13BF15OSi/c1-44-45(2,3)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 [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 677.27 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxy(dimethyl)silyl]phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87778714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).