2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium

C117H132B3BrIrN8O6-2 — CID 159838775

About 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (PubChem CID 159838775) has the molecular formula C117H132B3BrIrN8O6-2 and a molecular weight of 2050.95 g/mol. Its IUPAC name is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
• PubChem CID: 159838775
• Molecular Formula: C117H132B3BrIrN8O6-2
• Molecular Weight: 2050.95 g/mol
• Exact Mass: 2049.94
• IUPAC Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium
• SMILES: C=CCCCC1(CCCC=C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.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(c2ccc3c(c2)CC3)OC1(C)C.[Ir]
• InChI: InChI=1S/C35H48B2O4.C34H32BrN4.C34H33N4.C14H19BO2.Ir/c1-11-13-15-21-35(22-16-14-12-2)29-23-25(36-38-31(3,4)32(5,6)39-36)17-19-27(29)28-20-18-26(24-30(28)35)37-40-33(7,8)34(9,10)41-37;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;1-13(2)14(3,4)17-15(16-13)12-8-7-10-5-6-11(10)9-12;/h11-12,17-20,23-24H,1-2,13-16,21-22H2,3-10H3;7,9-21H,1-6H3;7-10,12-22H,1-6H3;7-9H,5-6H2,1-4H3;/q;2*-1
• InChIKey: OIYLNMFVWPYZPA-UHFFFAOYSA-N
• XLogP: 26.77
• TPSA: 158.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.95
LogP ≤ 5	26.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium (CID 159838775) is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium is C=CCCCC1(CCCC=C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.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(c2ccc3c(c2)CC3)OC1(C)C.[Ir].

What is the InChIKey of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

The InChIKey is OIYLNMFVWPYZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48B2O4.C34H32BrN4.C34H33N4.C14H19BO2.Ir/c1-11-13-15-21-35(22-16-14-12-2)29-23-25(36-38-31(3,4)32(5,6)39-36)17-19-27(29)28-20-18-26(24-30(28)35)37-40-33(7,8)34(9,10)41-37;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;1-13(2)14(3,4)17-15(16-13)12-8-7-10-5-6-11(10)9-12;/h11-12,17-20,23-24H,1-2,13-16,21-22H2,3-10H3;7,9-21H,1-6H3;7-10,12-22H,1-6H3;7-9H,5-6H2,1-4H3;/q;2*-1;;.

What are the key properties of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium?

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 2050.95 g/mol, XLogP of 26.77, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2-[9,9-bis(pent-4-enyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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 159838775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).