octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C63H60BF24NO2 — CID 139732506

IUPACoctadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C[n+]2ccccc2)cc1.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.C31H48NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-31(33)30-23-21-29(22-24-30)28-32-25-18-17-19-26-32/h1-12H;17-19,21-26H,2-16,20,27-28H2,1H3/q-1;+1
InChIKeyLNMFBUAGMFUESL-UHFFFAOYSA-N
MW1329.94 g/mol
LogP19.66
Rot. Bonds24

About octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139732506) has the molecular formula C63H60BF24NO2 and a molecular weight of 1329.94 g/mol. Its IUPAC name is octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameoctadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139732506
Molecular FormulaC63H60BF24NO2
Molecular Weight1329.94 g/mol
Exact Mass1329.43
IUPAC Nameoctadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C[n+]2ccccc2)cc1.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.C31H48NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-31(33)30-23-21-29(22-24-30)28-32-25-18-17-19-26-32/h1-12H;17-19,21-26H,2-16,20,27-28H2,1H3/q-1;+1
InChIKeyLNMFBUAGMFUESL-UHFFFAOYSA-N
XLogP19.66
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.94
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
Ethyl 3-(pyridin-4-yl)benzoate
CID 11356603
prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
CID 155516842
methyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
CID 155542899
Ethyl 3-[[5-(trifluoromethyl)pyridin-2-yl]methyl]benzoate
CID 134833479
Ethyl 4-(pyridin-4-yl)benzoate
CID 15294733
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-tert-butylbenzoate
CID 68086898
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 68087212
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbenzoate
CID 68087216
[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
CID 68087459
[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
CID 68087462

Frequently Asked Questions

What is the IUPAC name of octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139732506) is octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C[n+]2ccccc2)cc1.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 octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is LNMFBUAGMFUESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C31H48NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-34-31(33)30-23-21-29(22-24-30)28-32-25-18-17-19-26-32/h1-12H;17-19,21-26H,2-16,20,27-28H2,1H3/q-1;+1.
What are the key properties of octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1329.94 g/mol, XLogP of 19.66, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-(pyridin-1-ium-1-ylmethyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139732506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).