tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium

C46H28BF24NO — CID 139731975

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium
SMILESCc1cc(C)c(O[n+]2ccccc2)c(C)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C14H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-11-9-12(2)14(13(3)10-11)16-15-7-5-4-6-8-15/h1-12H;4-10H,1-3H3/q-1;+1
InChIKeyGHMLWJBWQHGMRR-UHFFFAOYSA-N
MW1077.50 g/mol
LogP13.96
Rot. Bonds6

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium (PubChem CID 139731975) has the molecular formula C46H28BF24NO and a molecular weight of 1077.50 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium
PubChem CID139731975
Molecular FormulaC46H28BF24NO
Molecular Weight1077.50 g/mol
Exact Mass1077.19
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium
SMILESCc1cc(C)c(O[n+]2ccccc2)c(C)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C14H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-11-9-12(2)14(13(3)10-11)16-15-7-5-4-6-8-15/h1-12H;4-10H,1-3H3/q-1;+1
InChIKeyGHMLWJBWQHGMRR-UHFFFAOYSA-N
XLogP13.96
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.50
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium (CID 139731975) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium is Cc1cc(C)c(O[n+]2ccccc2)c(C)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium?
The InChIKey is GHMLWJBWQHGMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C14H16NO/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-11-9-12(2)14(13(3)10-11)16-15-7-5-4-6-8-15/h1-12H;4-10H,1-3H3/q-1;+1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium has a molecular weight of 1077.50 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(2,4,6-trimethylphenoxy)pyridin-1-ium is sourced from PubChem (CID 139731975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).