1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H28BF24N — CID 139730973

IUPAC1-(anthracen-9-ylmethyl)pyridin-1-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.c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C32H12BF24.C20H16N/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;1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h1-12H;1-14H,15H2/q-1;+1
InChIKeyZXFCZSSSEORUBJ-UHFFFAOYSA-N
MW1133.57 g/mol
LogP15.54
Rot. Bonds6

About 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730973) has the molecular formula C52H28BF24N and a molecular weight of 1133.57 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730973
Molecular FormulaC52H28BF24N
Molecular Weight1133.57 g/mol
Exact Mass1133.19
IUPAC Name1-(anthracen-9-ylmethyl)pyridin-1-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.c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C32H12BF24.C20H16N/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;1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h1-12H;1-14H,15H2/q-1;+1
InChIKeyZXFCZSSSEORUBJ-UHFFFAOYSA-N
XLogP15.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.57
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730973) is 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-(anthracen-9-ylmethyl)pyridin-1-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.c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ZXFCZSSSEORUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H16N/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;1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20/h1-12H;1-14H,15H2/q-1;+1.
What are the key properties of 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1133.57 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).