2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C49H36BF24NO — CID 139738923

IUPAC2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[n+]1ccc2ccccc2c1.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.C17H24NO/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;1-2-3-4-5-6-9-14-19-18-13-12-16-10-7-8-11-17(16)15-18/h1-12H;7-8,10-13,15H,2-6,9,14H2,1H3/q-1;+1
InChIKeyVFFUHIGUUQAVNW-UHFFFAOYSA-N
MW1121.60 g/mol
LogP15.13
Rot. Bonds12

About 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139738923) has the molecular formula C49H36BF24NO and a molecular weight of 1121.60 g/mol. Its IUPAC name is 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139738923
Molecular FormulaC49H36BF24NO
Molecular Weight1121.60 g/mol
Exact Mass1121.25
IUPAC Name2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCCCCCCCCO[n+]1ccc2ccccc2c1.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.C17H24NO/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;1-2-3-4-5-6-9-14-19-18-13-12-16-10-7-8-11-17(16)15-18/h1-12H;7-8,10-13,15H,2-6,9,14H2,1H3/q-1;+1
InChIKeyVFFUHIGUUQAVNW-UHFFFAOYSA-N
XLogP15.13
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.60
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
1-[(2Z,4Z)-3-[2,5-bis(trifluoromethyl)phenyl]-2,4-bis(2,2-dimethylpropylidene)-3-boranuidatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl]pyridin-1-ium
CID 168352245
2-oxido-7-[2-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinolin-2-ium
CID 18675898
5,10-Bis[4-(trifluoromethyl)phenyl]benzo[g]isoquinoline
CID 59183616
1-[3-[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]phenyl]isoquinoline
CID 59512845
3-[5-[2,5-Bis(2-methylphenyl)-4-[5-pyridin-3-yl-2,4-bis(trifluoromethyl)phenyl]phenyl]-2,4-dimethylphenyl]pyridine
CID 59609422
1-Ethoxy-2-methylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87126573
3-[3-[2,5-Bis[2-(trifluoromethyl)phenyl]-4-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)phenyl]-2,4,6-trimethylphenyl]pyridine
CID 89005567
3-[5-[4-(2,4-Dimethyl-5-pyridin-3-ylphenyl)-2,5-bis[2-(trifluoromethyl)phenyl]phenyl]-2,4-dimethylphenyl]pyridine
CID 89005569
3-[8-(3-Methylphenyl)-13-[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
CID 89177990
3-[8,13-Bis[3-(trifluoromethyl)phenyl]benzo[a]tetracen-6-yl]pyridine
CID 89181527
1,4-Bis(2,4-dimethyl-5-phenylphenyl)-2,5-bis(2-methylphenyl)benzene;1-[2,5-bis(2-methylphenyl)-4-[5-phenyl-2,4-bis(trifluoromethyl)phenyl]phenyl]-2,4-dimethyl-5-phenylbenzene;3-[5-[4-(2,4-dimethyl-5-pyridin-3-ylphenyl)-2,5-bis(2-methylphenyl)phenyl]-2,4-dimethylphenyl]pyridine
CID 91079707

Frequently Asked Questions

What is the IUPAC name of 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139738923) is 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CCCCCCCCO[n+]1ccc2ccccc2c1.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 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VFFUHIGUUQAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C17H24NO/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;1-2-3-4-5-6-9-14-19-18-13-12-16-10-7-8-11-17(16)15-18/h1-12H;7-8,10-13,15H,2-6,9,14H2,1H3/q-1;+1.
What are the key properties of 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1121.60 g/mol, XLogP of 15.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139738923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).