bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)

C238H272B4Br6Cl4I2O8P4Pd2 — CID 159271884

About bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)

bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane) (PubChem CID 159271884) has the molecular formula C238H272B4Br6Cl4I2O8P4Pd2 and a molecular weight of 4515.81 g/mol. Its IUPAC name is bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)
• PubChem CID: 159271884
• Molecular Formula: C238H272B4Br6Cl4I2O8P4Pd2
• Molecular Weight: 4515.81 g/mol
• Exact Mass: 4505.02
• IUPAC Name: bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21.CCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cc1cc(Br)ccc1I.Cc1cc(Br)ccc1I.Cl[Pd]Cl.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C39H44Br2.2C37H56B2O4.4C18H15P.2C7H6BrI.4ClH.2Pd/c2*1-5-7-9-11-21-39(22-12-10-8-6-2)37-25-29(33-19-15-31(40)23-27(33)3)13-17-35(37)36-18-14-30(26-38(36)39)34-20-16-32(41)24-28(34)4;2*1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5-4-6(8)2-3-7(5)9;;;;;;/h2*13-20,23-26H,5-12,21-22H2,1-4H3;2*19-22,25-26H,11-18,23-24H2,1-10H3;4*1-15H;2*2-4H,1H3;4*1H;;/q;;;;;;;;;;;;;;2*+2/p-4
• InChIKey: KXUXDYGMXIAOTM-UHFFFAOYSA-J
• XLogP: 66.98
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	4515.81
LogP ≤ 5	66.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)?

The IUPAC name of bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane) (CID 159271884) is bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane).

What is the SMILES notation for bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)?

The canonical SMILES for bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane) is CCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21.CCCCCCC1(CCCCCC)c2cc(-c3ccc(Br)cc3C)ccc2-c2ccc(-c3ccc(Br)cc3C)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cc1cc(Br)ccc1I.Cc1cc(Br)ccc1I.Cl[Pd]Cl.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)?

The InChIKey is KXUXDYGMXIAOTM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C39H44Br2.2C37H56B2O4.4C18H15P.2C7H6BrI.4ClH.2Pd/c2*1-5-7-9-11-21-39(22-12-10-8-6-2)37-25-29(33-19-15-31(40)23-27(33)3)13-17-35(37)36-18-14-30(26-38(36)39)34-20-16-32(41)24-28(34)4;2*1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5-4-6(8)2-3-7(5)9;;;;;;/h2*13-20,23-26H,5-12,21-22H2,1-4H3;2*19-22,25-26H,11-18,23-24H2,1-10H3;4*1-15H;2*2-4H,1H3;4*1H;;/q;;;;;;;;;;;;;;2*+2/p-4.

What are the key properties of bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)?

bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane) has a molecular weight of 4515.81 g/mol, XLogP of 66.98, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane) is sourced from PubChem (CID 159271884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).