(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene

C67H49BBr4O2 — CID 159460743

About (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene

(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene (PubChem CID 159460743) has the molecular formula C67H49BBr4O2 and a molecular weight of 1216.55 g/mol. Its IUPAC name is (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene.

Molecular Properties

• Compound Name: (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
• PubChem CID: 159460743
• Molecular Formula: C67H49BBr4O2
• Molecular Weight: 1216.55 g/mol
• Exact Mass: 1212.06
• IUPAC Name: (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
• SMILES: Brc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c43.Cc1ccc(-c2cc(-c3ccc(C)cc3)c3ccc4c(-c5ccc(C)cc5)cc(-c5ccc(C)cc5)c5ccc2c3c54)cc1.Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C44H34.C16H6Br4.C7H9BO2/c1-27-5-13-31(14-6-27)39-25-40(32-15-7-28(2)8-16-32)36-23-24-38-42(34-19-11-30(4)12-20-34)26-41(33-17-9-29(3)10-18-33)37-22-21-35(39)43(36)44(37)38;17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10;1-6-2-4-7(5-3-6)8(9)10/h5-26H,1-4H3;1-6H;2-5,9-10H,1H3
• InChIKey: LUOHMDOIDUCKPD-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.55
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene?

The IUPAC name of (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene (CID 159460743) is (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene.

What is the SMILES notation for (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene?

The canonical SMILES for (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene is Brc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c43.Cc1ccc(-c2cc(-c3ccc(C)cc3)c3ccc4c(-c5ccc(C)cc5)cc(-c5ccc(C)cc5)c5ccc2c3c54)cc1.Cc1ccc(B(O)O)cc1.

What is the InChIKey of (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene?

The InChIKey is LUOHMDOIDUCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34.C16H6Br4.C7H9BO2/c1-27-5-13-31(14-6-27)39-25-40(32-15-7-28(2)8-16-32)36-23-24-38-42(34-19-11-30(4)12-20-34)26-41(33-17-9-29(3)10-18-33)37-22-21-35(39)43(36)44(37)38;17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10;1-6-2-4-7(5-3-6)8(9)10/h5-26H,1-4H3;1-6H;2-5,9-10H,1H3.

What are the key properties of (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene?

(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene has a molecular weight of 1216.55 g/mol, XLogP of 19.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene is sourced from PubChem (CID 159460743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).