bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C68H26BF20IS2 — CID 139729257

About bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139729257) has the molecular formula C68H26BF20IS2 and a molecular weight of 1424.77 g/mol. Its IUPAC name is bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139729257
• Molecular Formula: C68H26BF20IS2
• Molecular Weight: 1424.77 g/mol
• Exact Mass: 1424.03
• IUPAC Name: bis(5-tetracen-5-ylthiophen-2-yl)iodanium;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.c1ccc2cc3c(-c4ccc([I+]c5ccc(-c6c7ccccc7cc7cc8ccccc8cc67)s5)s4)c4ccccc4cc3cc2c1
• InChI: InChI=1S/C44H26IS2.C24BF20/c1-3-11-29-25-37-33(21-27(29)9-1)23-31-13-5-7-15-35(31)43(37)39-17-19-41(46-39)45-42-20-18-40(47-42)44-36-16-8-6-14-32(36)24-34-22-28-10-2-4-12-30(28)26-38(34)44;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/h1-26H;/q+1;-1
• InChIKey: DDWVZZDGCPMNRA-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1424.77
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

Frequently Asked Questions

What is the IUPAC name of bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139729257) is bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for bis(5-tetracen-5-ylthiophen-2-yl)iodanium;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.c1ccc2cc3c(-c4ccc([I+]c5ccc(-c6c7ccccc7cc7cc8ccccc8cc67)s5)s4)c4ccccc4cc3cc2c1.

What is the InChIKey of bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is DDWVZZDGCPMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26IS2.C24BF20/c1-3-11-29-25-37-33(21-27(29)9-1)23-31-13-5-7-15-35(31)43(37)39-17-19-41(46-39)45-42-20-18-40(47-42)44-36-16-8-6-14-32(36)24-34-22-28-10-2-4-12-30(28)26-38(34)44;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/h1-26H;/q+1;-1.

What are the key properties of bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1424.77 g/mol, XLogP of 16.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139729257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).