8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane

C135H175B2Br3Ir2N3O4- — CID 158627984

About 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane

8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane (PubChem CID 158627984) has the molecular formula C135H175B2Br3Ir2N3O4- and a molecular weight of 2549.67 g/mol. Its IUPAC name is 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane.

Molecular Properties

• Compound Name: 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane
• PubChem CID: 158627984
• Molecular Formula: C135H175B2Br3Ir2N3O4-
• Molecular Weight: 2549.67 g/mol
• Exact Mass: 2547.06
• IUPAC Name: 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane
• SMILES: Brc1ccc2c(c1)C[n+]1ccccc1-2.C.C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3c[c-]c(-c4ccccn4)cc3)ccc2-c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir]
• InChI: InChI=1S/C51H54N2.C41H64B2O4.C29H40Br2.C12H9BrN.2CH4.2Ir/c1-3-5-7-9-11-15-33-51(34-16-12-10-8-6-4-2)47-37-43(39-21-25-41(26-22-39)49-19-13-17-35-52-49)29-31-45(47)46-32-30-44(38-48(46)51)40-23-27-42(28-24-40)50-20-14-18-36-53-50;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;13-10-4-5-11-9(7-10)8-14-6-2-1-3-12(11)14;;;;/h13-14,17-25,27,29-32,35-38H,3-12,15-16,33-34H2,1-2H3;23-26,29-30H,11-22,27-28H2,1-10H3;15-18,21-22H,3-14,19-20H2,1-2H3;1-7H,8H2;2*1H4;;/q-2;;;+1
• InChIKey: PAKSBWFTRVPYOU-UHFFFAOYSA-N
• XLogP: 39.58
• TPSA: 66.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2549.67
LogP ≤ 5	39.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane?

The IUPAC name of 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane (CID 158627984) is 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane.

What is the SMILES notation for 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane?

The canonical SMILES for 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane is Brc1ccc2c(c1)C[n+]1ccccc1-2.C.C.CCCCCCCCC1(CCCCCCCC)c2cc(-c3c[c-]c(-c4ccccn4)cc3)ccc2-c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[Ir].

What is the InChIKey of 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane?

The InChIKey is PAKSBWFTRVPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N2.C41H64B2O4.C29H40Br2.C12H9BrN.2CH4.2Ir/c1-3-5-7-9-11-15-33-51(34-16-12-10-8-6-4-2)47-37-43(39-21-25-41(26-22-39)49-19-13-17-35-52-49)29-31-45(47)46-32-30-44(38-48(46)51)40-23-27-42(28-24-40)50-20-14-18-36-53-50;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-9-11-13-19-29(20-14-12-10-8-6-4-2)27-21-23(30)15-17-25(27)26-18-16-24(31)22-28(26)29;13-10-4-5-11-9(7-10)8-14-6-2-1-3-12(11)14;;;;/h13-14,17-25,27,29-32,35-38H,3-12,15-16,33-34H2,1-2H3;23-26,29-30H,11-22,27-28H2,1-10H3;15-18,21-22H,3-14,19-20H2,1-2H3;1-7H,8H2;2*1H4;;/q-2;;;+1;;;;.

What are the key properties of 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane?

8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane has a molecular weight of 2549.67 g/mol, XLogP of 39.58, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6H-pyrido[2,1-a]isoindol-5-ium;2,7-dibromo-9,9-dioctylfluorene;2-[4-[9,9-dioctyl-7-(4-pyridin-2-ylbenzene-5-id-1-yl)fluoren-2-yl]benzene-6-id-1-yl]pyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);methane is sourced from PubChem (CID 158627984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).