2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C100H129B2Br4N3O4 — CID 159992290

About 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159992290) has the molecular formula C100H129B2Br4N3O4 and a molecular weight of 1778.39 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159992290
• Molecular Formula: C100H129B2Br4N3O4
• Molecular Weight: 1778.39 g/mol
• Exact Mass: 1773.69
• IUPAC Name: 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
• InChI: InChI=1S/C37H40Br2.C33H37Br2N3.C30H52B2O4/c1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37;1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)31-36-32(27-17-21-29(34)22-18-27)38-33(37-31)28-19-23-30(35)24-20-28;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h13-26H,3-12H2,1-2H3;13-24H,2-12H2,1H3;21-22H,11-20H2,1-10H3
• InChIKey: OHCHPCVKLSLUFQ-UHFFFAOYSA-N
• XLogP: 29.21
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1778.39
LogP ≤ 5	29.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159992290) is 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.

What is the InChIKey of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is OHCHPCVKLSLUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Br2.C33H37Br2N3.C30H52B2O4/c1-3-5-7-9-11-27-13-17-29(18-14-27)37(30-19-15-28(16-20-30)12-10-8-6-4-2)35-25-31(38)21-23-33(35)34-24-22-32(39)26-36(34)37;1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)31-36-32(27-17-21-29(34)22-18-27)38-33(37-31)28-19-23-30(35)24-20-28;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h13-26H,3-12H2,1-2H3;13-24H,2-12H2,1H3;21-22H,11-20H2,1-10H3.

What are the key properties of 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1778.39 g/mol, XLogP of 29.21, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159992290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).