zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C92H30B2F40N4Zn — CID 173229140

About zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 173229140) has the molecular formula C92H30B2F40N4Zn and a molecular weight of 2038.21 g/mol. Its IUPAC name is zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
• PubChem CID: 173229140
• Molecular Formula: C92H30B2F40N4Zn
• Molecular Weight: 2038.21 g/mol
• Exact Mass: 2036.13
• IUPAC Name: zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
• SMILES: C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.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.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.[Zn+2]
• InChI: InChI=1S/C44H30N4.2C24BF20.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*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;/h1-28,45,48H;;;/q;2*-1;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: GQUAJTVIUAPLCE-NBICUONBSA-N
• XLogP: 23.01
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2038.21
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?

The IUPAC name of zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 173229140) is zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

What is the SMILES notation for zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?

The canonical SMILES for zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.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.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.[Zn+2].

What is the InChIKey of zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?

The InChIKey is GQUAJTVIUAPLCE-NBICUONBSA-N. The full InChI is InChI=1S/C44H30N4.2C24BF20.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*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;/h1-28,45,48H;;;/q;2*-1;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.

What are the key properties of zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?

zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 2038.21 g/mol, XLogP of 23.01, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 173229140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).