2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C55H28BF24NO — CID 139740549

IUPAC2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1ccc2c[n+](Oc3cc4ccccc4c4ccccc34)ccc2c1
InChIInChI=1S/C32H12BF24.C23H16NO/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;1-2-9-19-16-24(14-13-17(19)7-1)25-23-15-18-8-3-4-10-20(18)21-11-5-6-12-22(21)23/h1-12H;1-16H/q-1;+1
InChIKeyJCFSOQFZMISHPJ-UHFFFAOYSA-N
MW1185.60 g/mol
LogP16.49
Rot. Bonds6

About 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139740549) has the molecular formula C55H28BF24NO and a molecular weight of 1185.60 g/mol. Its IUPAC name is 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139740549
Molecular FormulaC55H28BF24NO
Molecular Weight1185.60 g/mol
Exact Mass1185.19
IUPAC Name2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(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.c1ccc2c[n+](Oc3cc4ccccc4c4ccccc34)ccc2c1
InChIInChI=1S/C32H12BF24.C23H16NO/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;1-2-9-19-16-24(14-13-17(19)7-1)25-23-15-18-8-3-4-10-20(18)21-11-5-6-12-22(21)23/h1-12H;1-16H/q-1;+1
InChIKeyJCFSOQFZMISHPJ-UHFFFAOYSA-N
XLogP16.49
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.60
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139740549) is 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is 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.c1ccc2c[n+](Oc3cc4ccccc4c4ccccc34)ccc2c1.
What is the InChIKey of 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JCFSOQFZMISHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C23H16NO/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;1-2-9-19-16-24(14-13-17(19)7-1)25-23-15-18-8-3-4-10-20(18)21-11-5-6-12-22(21)23/h1-12H;1-16H/q-1;+1.
What are the key properties of 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1185.60 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yloxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139740549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).