1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

About 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139743060) has the molecular formula C59H24BF20NO2 and a molecular weight of 1169.62 g/mol. Its IUPAC name is 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name	1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID	139743060
Molecular Formula	C59H24BF20NO2
Molecular Weight	1169.62 g/mol
Exact Mass	1169.16
IUPAC Name	1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILES	Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[n+]1c(Oc2c3ccccc3cc3cc4ccccc4cc23)ccc2ccccc21)c1ccccc1
InChI	InChI=1S/C35H24NO2.C24BF20/c37-33(25-11-2-1-3-12-25)23-36-32-17-9-7-10-24(32)18-19-34(36)38-35-30-16-8-6-15-28(30)21-29-20-26-13-4-5-14-27(26)22-31(29)35;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-22H,23H2;/q+1;-1
InChIKey	NEFLZFUYVQMBKO-UHFFFAOYSA-N
XLogP	14.11
TPSA	30.18 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.62
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139743060) is 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[n+]1c(Oc2c3ccccc3cc3cc4ccccc4cc23)ccc2ccccc21)c1ccccc1.

What is the InChIKey of 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is NEFLZFUYVQMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO2.C24BF20/c37-33(25-11-2-1-3-12-25)23-36-32-17-9-7-10-24(32)18-19-34(36)38-35-30-16-8-6-15-28(30)21-29-20-26-13-4-5-14-27(26)22-31(29)35;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h1-22H,23H2;/q+1;-1.

What are the key properties of 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1169.62 g/mol, XLogP of 14.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(2-tetracen-5-yloxyquinolin-1-ium-1-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139743060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).