tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate

C117H93BF27I3O3 — CID 158868080

IUPACtris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate
SMILESCCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C39H31F9I.BO3/c3*1-2-3-4-6-12-28-24-33(49-32-19-7-5-8-20-32)35(26-14-10-17-30(22-26)38(43,44)45)36(27-15-11-18-31(23-27)39(46,47)48)34(28)25-13-9-16-29(21-25)37(40,41)42;2-1(3)4/h3*5,7-11,13-24H,2-4,6,12H2,1H3;/q3*+1;-3
InChIKeyJBMPMUJYDIQMSX-UHFFFAOYSA-N
MW2451.50 g/mol
LogP26.04
Rot. Bonds30

About tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate

tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate (PubChem CID 158868080) has the molecular formula C117H93BF27I3O3 and a molecular weight of 2451.50 g/mol. Its IUPAC name is tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate.

Molecular Properties

Compound Nametris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate
PubChem CID158868080
Molecular FormulaC117H93BF27I3O3
Molecular Weight2451.50 g/mol
Exact Mass2450.39
IUPAC Nametris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate
SMILESCCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.[O-]B([O-])[O-]
InChIInChI=1S/3C39H31F9I.BO3/c3*1-2-3-4-6-12-28-24-33(49-32-19-7-5-8-20-32)35(26-14-10-17-30(22-26)38(43,44)45)36(27-15-11-18-31(23-27)39(46,47)48)34(28)25-13-9-16-29(21-25)37(40,41)42;2-1(3)4/h3*5,7-11,13-24H,2-4,6,12H2,1H3;/q3*+1;-3
InChIKeyJBMPMUJYDIQMSX-UHFFFAOYSA-N
XLogP26.04
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002451.50
LogP ≤ 526.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-(4-methoxyphenyl)iodanium
CID 159799175
(2-dodecylphenyl)-phenyliodanium
CID 71346561
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
(4-octylphenyl)-phenyliodanium
CID 16696664
(2-butyl-4-hydroxyphenyl)-phenyliodanium
CID 159014863
bis(2-nonadecylphenyl)iodanium
CID 20554900
2-(3-butyl-4-phenylphenyl)-6-(trifluoromethyl)naphthalene
CID 157489638
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
(2,3-didodecylphenyl)-(4-methylphenyl)iodanium
CID 21465847
2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
CID 54282882

Frequently Asked Questions

What is the IUPAC name of tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate?
The IUPAC name of tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate (CID 158868080) is tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate.
What is the SMILES notation for tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate?
The canonical SMILES for tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate is CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.CCCCCCc1cc([I+]c2ccccc2)c(-c2cccc(C(F)(F)F)c2)c(-c2cccc(C(F)(F)F)c2)c1-c1cccc(C(F)(F)F)c1.[O-]B([O-])[O-].
What is the InChIKey of tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate?
The InChIKey is JBMPMUJYDIQMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C39H31F9I.BO3/c3*1-2-3-4-6-12-28-24-33(49-32-19-7-5-8-20-32)35(26-14-10-17-30(22-26)38(43,44)45)36(27-15-11-18-31(23-27)39(46,47)48)34(28)25-13-9-16-29(21-25)37(40,41)42;2-1(3)4/h3*5,7-11,13-24H,2-4,6,12H2,1H3;/q3*+1;-3.
What are the key properties of tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate?
tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate has a molecular weight of 2451.50 g/mol, XLogP of 26.04, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris([5-hexyl-2,3,4-tris[3-(trifluoromethyl)phenyl]phenyl]-phenyliodanium);borate is sourced from PubChem (CID 158868080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).