2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium

C181H207B2Br3IrN10O4-2 — CID 159815037

About 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium

2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (PubChem CID 159815037) has the molecular formula C181H207B2Br3IrN10O4-2 and a molecular weight of 3040.27 g/mol. Its IUPAC name is 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
• PubChem CID: 159815037
• Molecular Formula: C181H207B2Br3IrN10O4-2
• Molecular Weight: 3040.27 g/mol
• Exact Mass: 3036.37
• IUPAC Name: 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC1(C)OB(c2cc(CCCCCc3ccc4c(c3)CC4)c(B3OC(C)(C)C(C)(C)O3)cc2CCCCCc2ccc3c(c2)CC3)OC1(C)C.CCCCCCCCC1(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(N(c3ccc(Br)cc3)c3c(C)cc(C)cc3C)ccc2-c2ccc(N(c3ccc(Br)cc3)c3c(C)cc(C)cc3C)cc21.[Ir]
• InChI: InChI=1S/C69H82Br2N2.C44H60B2O4.C34H32BrN4.C34H33N4.Ir/c1-10-13-16-19-20-23-38-69(56-44-54(24-21-17-14-11-2)43-55(45-56)25-22-18-15-12-3)65-46-61(72(59-30-26-57(70)27-31-59)67-50(6)39-48(4)40-51(67)7)34-36-63(65)64-37-35-62(47-66(64)69)73(60-32-28-58(71)29-33-60)68-52(8)41-49(5)42-53(68)9;1-41(2)42(3,4)48-45(47-41)39-29-38(18-14-10-12-16-32-20-22-34-24-26-36(34)28-32)40(46-49-43(5,6)44(7,8)50-46)30-37(39)17-13-9-11-15-31-19-21-33-23-25-35(33)27-31;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h26-37,39-47H,10-25,38H2,1-9H3;19-22,27-30H,9-18,23-26H2,1-8H3;7,9-21H,1-6H3;7-10,12-22H,1-6H3;/q;;2*-1
• InChIKey: GOFXHADEEHISMH-UHFFFAOYSA-N
• XLogP: 48.13
• TPSA: 146.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3040.27
LogP ≤ 5	48.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

The IUPAC name of 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (CID 159815037) is 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium.

What is the SMILES notation for 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

The canonical SMILES for 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]ccc(Br)c4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC1(C)OB(c2cc(CCCCCc3ccc4c(c3)CC4)c(B3OC(C)(C)C(C)(C)O3)cc2CCCCCc2ccc3c(c2)CC3)OC1(C)C.CCCCCCCCC1(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(N(c3ccc(Br)cc3)c3c(C)cc(C)cc3C)ccc2-c2ccc(N(c3ccc(Br)cc3)c3c(C)cc(C)cc3C)cc21.[Ir].

What is the InChIKey of 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

The InChIKey is GOFXHADEEHISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82Br2N2.C44H60B2O4.C34H32BrN4.C34H33N4.Ir/c1-10-13-16-19-20-23-38-69(56-44-54(24-21-17-14-11-2)43-55(45-56)25-22-18-15-12-3)65-46-61(72(59-30-26-57(70)27-31-59)67-50(6)39-48(4)40-51(67)7)34-36-63(65)64-37-35-62(47-66(64)69)73(60-32-28-58(71)29-33-60)68-52(8)41-49(5)42-53(68)9;1-41(2)42(3,4)48-45(47-41)39-29-38(18-14-10-12-16-32-20-22-34-24-26-36(34)28-32)40(46-49-43(5,6)44(7,8)50-46)30-37(39)17-13-9-11-15-31-19-21-33-23-25-35(33)27-31;1-33(2,3)26-15-10-22(11-16-26)30-37-31(23-12-17-27(18-13-23)34(4,5)6)39-32(38-30)25-14-19-29(36-21-25)24-8-7-9-28(35)20-24;1-33(2,3)27-17-12-24(13-18-27)30-36-31(25-14-19-28(20-15-25)34(4,5)6)38-32(37-30)26-16-21-29(35-22-26)23-10-8-7-9-11-23;/h26-37,39-47H,10-25,38H2,1-9H3;19-22,27-30H,9-18,23-26H2,1-8H3;7,9-21H,1-6H3;7-10,12-22H,1-6H3;/q;;2*-1;.

What are the key properties of 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium has a molecular weight of 3040.27 g/mol, XLogP of 48.13, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-N,7-N-bis(4-bromophenyl)-9-(3,5-dihexylphenyl)-9-octyl-2-N,7-N-bis(2,4,6-trimethylphenyl)fluorene-2,7-diamine;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 159815037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).