4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)

C79H76B2F30N2O — CID 172805466

About 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)

4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) (PubChem CID 172805466) has the molecular formula C79H76B2F30N2O and a molecular weight of 1661.05 g/mol. Its IUPAC name is 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane).

Molecular Properties

• Compound Name: 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
• PubChem CID: 172805466
• Molecular Formula: C79H76B2F30N2O
• Molecular Weight: 1661.05 g/mol
• Exact Mass: 1660.57
• IUPAC Name: 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
• SMILES: CCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)cc2)[nH]c1CCCCCCCCCCCCCCCCC.Fc1c(F)c(F)c(B(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)c(F)c1F
• InChI: InChI=1S/C43H76N2O.2C18BF15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-42(45-43(44-41)39-35-37-40(46)38-36-39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25/h35-38,46H,3-34H2,1-2H3,(H,44,45)
• InChIKey: RLGOURRJZDRWCT-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 48.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 39
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1661.05
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?

The IUPAC name of 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) (CID 172805466) is 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane).

What is the SMILES notation for 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?

The canonical SMILES for 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) is CCCCCCCCCCCCCCCCCc1nc(-c2ccc(O)cc2)[nH]c1CCCCCCCCCCCCCCCCC.Fc1c(F)c(F)c(B(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)c(F)c1F.

What is the InChIKey of 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?

The InChIKey is RLGOURRJZDRWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N2O.2C18BF15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-42(45-43(44-41)39-35-37-40(46)38-36-39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25/h35-38,46H,3-34H2,1-2H3,(H,44,45);;.

What are the key properties of 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?

4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) has a molecular weight of 1661.05 g/mol, XLogP of 23.19, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,5-di(heptadecyl)-1H-imidazol-2-yl]phenol;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) is sourced from PubChem (CID 172805466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).