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

C31H29BF15OP — CID 139187461

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide
SMILESCC(C)(C)[P+](CO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H29BF15OP/c1-29(2,3)49(30(4,5)6,31(7,8)9)10-48-32(11-14(33)20(39)26(45)21(40)15(11)34,12-16(35)22(41)27(46)23(42)17(12)36)13-18(37)24(43)28(47)25(44)19(13)38/h10H2,1-9H3
InChIKeyBCHJFWOALWHJGC-UHFFFAOYSA-N
MW744.33 g/mol
LogP9.13
Rot. Bonds6

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

tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide (PubChem CID 139187461) has the molecular formula C31H29BF15OP and a molecular weight of 744.33 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide
PubChem CID139187461
Molecular FormulaC31H29BF15OP
Molecular Weight744.33 g/mol
Exact Mass744.18
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide
SMILESCC(C)(C)[P+](CO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H29BF15OP/c1-29(2,3)49(30(4,5)6,31(7,8)9)10-48-32(11-14(33)20(39)26(45)21(40)15(11)34,12-16(35)22(41)27(46)23(42)17(12)36)13-18(37)24(43)28(47)25(44)19(13)38/h10H2,1-9H3
InChIKeyBCHJFWOALWHJGC-UHFFFAOYSA-N
XLogP9.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.33
LogP ≤ 59.13
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide (CID 139187461) is tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide is CC(C)(C)[P+](CO[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide?
The InChIKey is BCHJFWOALWHJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BF15OP/c1-29(2,3)49(30(4,5)6,31(7,8)9)10-48-32(11-14(33)20(39)26(45)21(40)15(11)34,12-16(35)22(41)27(46)23(42)17(12)36)13-18(37)24(43)28(47)25(44)19(13)38/h10H2,1-9H3.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide has a molecular weight of 744.33 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(tritert-butylphosphaniumylmethoxy)boranuide is sourced from PubChem (CID 139187461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).