2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)

C97H107BBr2Ir2N5O4-3 — CID 160927451

About 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)

2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine) (PubChem CID 160927451) has the molecular formula C97H107BBr2Ir2N5O4-3 and a molecular weight of 1962.01 g/mol. Its IUPAC name is 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)
• PubChem CID: 160927451
• Molecular Formula: C97H107BBr2Ir2N5O4-3
• Molecular Weight: 1962.01 g/mol
• Exact Mass: 1960.61
• IUPAC Name: 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)
• SMILES: Brc1cc2c3c(c1)CCCC3CCC2.Brc1ccccn1.CC1(C)OB(c2cc3c4c(c2)CCCC4CCC3)OC1(C)C.CO.CO.[Ir].[Ir].[c-]1c(-c2ccccn2)cc2c3c1CCCC3CCC2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc3c4c(c2)CCCC4CCC3)nc1
• InChI: InChI=1S/C19H27BO2.C18H19N.C18H18N.C13H15Br.2C11H8N.C5H4BrN.2CH4O.2Ir/c1-18(2)19(3,4)22-20(21-18)16-11-14-9-5-7-13-8-6-10-15(12-16)17(13)14;2*1-2-10-19-17(9-1)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14;14-12-7-10-5-1-3-9-4-2-6-11(8-12)13(9)10;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;6-5-3-1-2-4-7-5;2*1-2;;/h11-13H,5-10H2,1-4H3;1-2,9-13H,3-8H2;1-2,9-11,13H,3-8H2;7-9H,1-6H2;2*1-6,8-9H;1-4H;2*2H,1H3;;/q;;-1;;2*-1
• InChIKey: ZMVRNYQRDDUMCA-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 123.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1962.01
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)?

The IUPAC name of 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine) (CID 160927451) is 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine).

What is the SMILES notation for 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)?

The canonical SMILES for 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine) is Brc1cc2c3c(c1)CCCC3CCC2.Brc1ccccn1.CC1(C)OB(c2cc3c4c(c2)CCCC4CCC3)OC1(C)C.CO.CO.[Ir].[Ir].[c-]1c(-c2ccccn2)cc2c3c1CCCC3CCC2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc3c4c(c2)CCCC4CCC3)nc1.

What is the InChIKey of 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)?

The InChIKey is ZMVRNYQRDDUMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO2.C18H19N.C18H18N.C13H15Br.2C11H8N.C5H4BrN.2CH4O.2Ir/c1-18(2)19(3,4)22-20(21-18)16-11-14-9-5-7-13-8-6-10-15(12-16)17(13)14;2*1-2-10-19-17(9-1)16-11-14-7-3-5-13-6-4-8-15(12-16)18(13)14;14-12-7-10-5-1-3-9-4-2-6-11(8-12)13(9)10;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;6-5-3-1-2-4-7-5;2*1-2;;/h11-13H,5-10H2,1-4H3;1-2,9-13H,3-8H2;1-2,9-11,13H,3-8H2;7-9H,1-6H2;2*1-6,8-9H;1-4H;2*2H,1H3;;/q;;-1;;2*-1;;;;;.

What are the key properties of 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)?

2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine) has a molecular weight of 1962.01 g/mol, XLogP of 22.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine) is sourced from PubChem (CID 160927451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).