1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene

C80H53BBr3F15O2 — CID 158344013

About 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene

1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene (PubChem CID 158344013) has the molecular formula C80H53BBr3F15O2 and a molecular weight of 1581.80 g/mol. Its IUPAC name is 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene.

Molecular Properties

• Compound Name: 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
• PubChem CID: 158344013
• Molecular Formula: C80H53BBr3F15O2
• Molecular Weight: 1581.80 g/mol
• Exact Mass: 1578.14
• IUPAC Name: 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
• SMILES: Brc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C)cc(C(F)(F)F)c5)c4)cc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)c3)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1
• InChI: InChI=1S/C48H30F12.C24H15Br3.C8H8BF3O2/c1-27-12-35(22-41(14-27)45(49,50)51)29-6-3-8-31(16-29)37-19-38(32-9-4-7-30(17-32)36-13-28(2)15-42(23-36)46(52,53)54)21-39(20-37)33-10-5-11-34(18-33)40-24-43(47(55,56)57)26-44(25-40)48(58,59)60;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h3-26H,1-2H3;1-15H;2-4,13-14H,1H3
• InChIKey: GRMXDIDLTYTGSB-UHFFFAOYSA-N
• XLogP: 26.05
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1581.80
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?

The IUPAC name of 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene (CID 158344013) is 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene.

What is the SMILES notation for 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?

The canonical SMILES for 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene is Brc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C)cc(C(F)(F)F)c5)c4)cc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)c3)c2)cc(C(F)(F)F)c1.Cc1cc(B(O)O)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?

The InChIKey is GRMXDIDLTYTGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F12.C24H15Br3.C8H8BF3O2/c1-27-12-35(22-41(14-27)45(49,50)51)29-6-3-8-31(16-29)37-19-38(32-9-4-7-30(17-32)36-13-28(2)15-42(23-36)46(52,53)54)21-39(20-37)33-10-5-11-34(18-33)40-24-43(47(55,56)57)26-44(25-40)48(58,59)60;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-6(8(10,11)12)4-7(3-5)9(13)14/h3-26H,1-2H3;1-15H;2-4,13-14H,1H3.

What are the key properties of 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene?

1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene has a molecular weight of 1581.80 g/mol, XLogP of 26.05, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene is sourced from PubChem (CID 158344013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).