1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C53H28BF24NO — CID 139730946

IUPAC1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H12BF24.C21H16NO/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;23-20(15-22-12-6-1-7-13-22)21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h1-12H;1-14H,15H2/q-1;+1
InChIKeyHRZPBRSDWGEFTQ-UHFFFAOYSA-N
MW1161.58 g/mol
LogP15.38
Rot. Bonds7

About 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730946) has the molecular formula C53H28BF24NO and a molecular weight of 1161.58 g/mol. Its IUPAC name is 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730946
Molecular FormulaC53H28BF24NO
Molecular Weight1161.58 g/mol
Exact Mass1161.19
IUPAC Name1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H12BF24.C21H16NO/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;23-20(15-22-12-6-1-7-13-22)21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h1-12H;1-14H,15H2/q-1;+1
InChIKeyHRZPBRSDWGEFTQ-UHFFFAOYSA-N
XLogP15.38
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.58
LogP ≤ 515.38
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_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-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730946) is 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;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.O=C(C[n+]1ccccc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is HRZPBRSDWGEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C21H16NO/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;23-20(15-22-12-6-1-7-13-22)21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h1-12H;1-14H,15H2/q-1;+1.
What are the key properties of 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1161.58 g/mol, XLogP of 15.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2-pyridin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).