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

C59H24BF20NO — CID 139739822

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

1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139739822) has the molecular formula C59H24BF20NO and a molecular weight of 1153.62 g/mol. Its IUPAC name is 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139739822
• Molecular Formula: C59H24BF20NO
• Molecular Weight: 1153.62 g/mol
• Exact Mass: 1153.16
• IUPAC Name: 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-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+]1ccc2ccccc2c1-c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1
• InChI: InChI=1S/C35H24NO.C24BF20/c37-33(25-11-2-1-3-12-25)23-36-19-18-24-10-6-9-17-31(24)35(36)34-30-16-8-7-15-28(30)21-29-20-26-13-4-5-14-27(26)22-32(29)34;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: GHPJCQQEIMTSPK-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 20.95 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.62
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139739822) is 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-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+]1ccc2ccccc2c1-c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1.

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

The InChIKey is GHPJCQQEIMTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24NO.C24BF20/c37-33(25-11-2-1-3-12-25)23-36-19-18-24-10-6-9-17-31(24)35(36)34-30-16-8-7-15-28(30)21-29-20-26-13-4-5-14-27(26)22-32(29)34;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-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1153.62 g/mol, XLogP of 13.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139739822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).