tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C60H24BF20NO3 — CID 139740699

About tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139740699) has the molecular formula C60H24BF20NO3 and a molecular weight of 1197.63 g/mol. Its IUPAC name is tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139740699
• Molecular Formula: C60H24BF20NO3
• Molecular Weight: 1197.63 g/mol
• Exact Mass: 1197.15
• IUPAC Name: tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;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+]1ccc2ccccc2c1C(=O)Oc1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1
• InChI: InChI=1S/C36H24NO3.C24BF20/c38-33(25-11-2-1-3-12-25)23-37-19-18-24-10-6-8-16-30(24)34(37)36(39)40-35-31-17-9-7-15-28(31)21-29-20-26-13-4-5-14-27(26)22-32(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: UVUHHJFUSBWWAW-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 47.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.63
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139740699) is tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;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+]1ccc2ccccc2c1C(=O)Oc1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1.

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

The InChIKey is UVUHHJFUSBWWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24NO3.C24BF20/c38-33(25-11-2-1-3-12-25)23-37-19-18-24-10-6-8-16-30(24)34(37)36(39)40-35-31-17-9-7-15-28(31)21-29-20-26-13-4-5-14-27(26)22-32(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 tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1197.63 g/mol, XLogP of 13.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).