acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C60H33BCl6F24N2 — CID 139051544

IUPACacridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESClC(Cl)Cl.ClC(Cl)Cl.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.c1ccc2[nH+]c3ccccc3cc2c1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C32H12BF24.2C13H9N.2CHCl3/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;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*2-1(3)4/h1-12H;2*1-9H;2*1H/q-1;;;;/p+1
InChIKeyMEYDNIMHSVFKLK-UHFFFAOYSA-O
MW1461.42 g/mol
LogP21.38
Rot. Bonds4

About acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139051544) has the molecular formula C60H33BCl6F24N2 and a molecular weight of 1461.42 g/mol. Its IUPAC name is acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nameacridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139051544
Molecular FormulaC60H33BCl6F24N2
Molecular Weight1461.42 g/mol
Exact Mass1458.05
IUPAC Nameacridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESClC(Cl)Cl.ClC(Cl)Cl.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.c1ccc2[nH+]c3ccccc3cc2c1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C32H12BF24.2C13H9N.2CHCl3/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;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*2-1(3)4/h1-12H;2*1-9H;2*1H/q-1;;;;/p+1
InChIKeyMEYDNIMHSVFKLK-UHFFFAOYSA-O
XLogP21.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.42
LogP ≤ 521.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis{[(1,2,3,4-Tetrahydroacridin-9-yl)amino]ethyl}benzene
CID 24879313
2,8-Bis(trifluoromethyl)-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]quinoline
CID 139204519
2,6-Bis[(3,5-dimethylphenyl)methyl]pyridine;2,6-bis[(3,5-dimethylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168306832
1,3,5-Tris(4-phenylquinolin-2-yl)benzene
CID 66764530
Bis(2-methylquinolinium) chloride
CID 129730982
Bdbpq
CID 139179397
2-phenyl-N-[2-phenyl-7-(trifluoromethyl)quinolin-4-yl]-7-(trifluoromethyl)quinolin-4-amine
CID 10698086
Iridium(3+);bis(2-[3-(trifluoromethyl)phenyl]quinoline)
CID 22600891
Iridium(3+);bis(2-[2-(trifluoromethyl)phenyl]quinoline)
CID 22600896
Iridium(3+);bis(2-[4-(trifluoromethyl)phenyl]quinoline)
CID 22600899
6-(2,4-difluorophenyl)-2-[(E)-2-[4-[(E)-2-[6-(2,4-difluorophenyl)quinolin-2-yl]ethenyl]phenyl]ethenyl]quinoline
CID 58099171
2-[2-[2-[2-[2-[6-(Trifluoromethyl)pyridin-2-yl]phenyl]phenyl]phenyl]phenyl]quinoline
CID 58947725

Frequently Asked Questions

What is the IUPAC name of acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139051544) is acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is ClC(Cl)Cl.ClC(Cl)Cl.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.c1ccc2[nH+]c3ccccc3cc2c1.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is MEYDNIMHSVFKLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.2C13H9N.2CHCl3/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;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2*2-1(3)4/h1-12H;2*1-9H;2*1H/q-1;;;;/p+1.
What are the key properties of acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1461.42 g/mol, XLogP of 21.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;acridin-10-ium;chloroform;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139051544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).