2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline

C98H72BBrN8O2 — CID 158436814

About 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline

2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline (PubChem CID 158436814) has the molecular formula C98H72BBrN8O2 and a molecular weight of 1484.42 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline.

Molecular Properties

• Compound Name: 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
• PubChem CID: 158436814
• Molecular Formula: C98H72BBrN8O2
• Molecular Weight: 1484.42 g/mol
• Exact Mass: 1482.51
• IUPAC Name: 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline
• SMILES: Brc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)c1.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6ccc7c(ccc8ccncc87)c6)c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C46H30N4.C33H22BrN3.C19H20BNO2/c1-3-8-31(9-4-1)32-14-19-36(20-15-32)45-48-44(35-10-5-2-6-11-35)49-46(50-45)37-21-16-33(17-22-37)38-12-7-13-39(28-38)40-24-25-42-41(29-40)23-18-34-26-27-47-30-43(34)42;34-30-13-7-12-29(22-30)25-16-20-28(21-17-25)33-36-31(26-10-5-2-6-11-26)35-32(37-33)27-18-14-24(15-19-27)23-8-3-1-4-9-23;1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16/h1-30H;1-22H;5-12H,1-4H3
• InChIKey: HCIDYDAEDZWENI-UHFFFAOYSA-N
• XLogP: 24.23
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1484.42
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?

The IUPAC name of 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline (CID 158436814) is 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline.

What is the SMILES notation for 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?

The canonical SMILES for 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline is Brc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)c1.CC1(C)OB(c2ccc3c(ccc4ccncc43)c2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc(-c6ccc7c(ccc8ccncc87)c6)c5)cc4)n3)cc2)cc1.

What is the InChIKey of 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?

The InChIKey is HCIDYDAEDZWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4.C33H22BrN3.C19H20BNO2/c1-3-8-31(9-4-1)32-14-19-36(20-15-32)45-48-44(35-10-5-2-6-11-35)49-46(50-45)37-21-16-33(17-22-37)38-12-7-13-39(28-38)40-24-25-42-41(29-40)23-18-34-26-27-47-30-43(34)42;34-30-13-7-12-29(22-30)25-16-20-28(21-17-25)33-36-31(26-10-5-2-6-11-26)35-32(37-33)27-18-14-24(15-19-27)23-8-3-1-4-9-23;1-18(2)19(3,4)23-20(22-18)15-7-8-16-14(11-15)6-5-13-9-10-21-12-17(13)16/h1-30H;1-22H;5-12H,1-4H3.

What are the key properties of 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline?

2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline has a molecular weight of 1484.42 g/mol, XLogP of 24.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-bromophenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;8-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[h]isoquinoline;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]isoquinoline is sourced from PubChem (CID 158436814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).