4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

C124H96B2Ir2N6O4 — CID 169036197

About 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))

4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 169036197) has the molecular formula C124H96B2Ir2N6O4 and a molecular weight of 2140.23 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 169036197
• Molecular Formula: C124H96B2Ir2N6O4
• Molecular Weight: 2140.23 g/mol
• Exact Mass: 2140.69
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: Cc1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C124H96B2N6O4.2Ir/c1-79-57-61-127-115(65-79)89-41-29-83(30-42-89)103-21-13-17-25-107(103)95-69-96(108-26-18-14-22-104(108)84-31-43-90(44-32-84)116-66-80(2)58-62-128-116)72-99(71-95)113-75-101(125-133-121(5,6)122(7,8)134-125)53-55-111(113)87-37-49-93(50-38-87)119-77-120(132-78-131-119)94-51-39-88(40-52-94)112-56-54-102(126-135-123(9,10)124(11,12)136-126)76-114(112)100-73-97(109-27-19-15-23-105(109)85-33-45-91(46-34-85)117-67-81(3)59-63-129-117)70-98(74-100)110-28-20-16-24-106(110)86-35-47-92(48-36-86)118-68-82(4)60-64-130-118;;/h13-41,43,45,47,49,51,53-78H,1-12H3;;/q-6;2*+3
• InChIKey: ZCPJPBVNALJIHX-UHFFFAOYSA-N
• XLogP: 28.69
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2140.23
LogP ≤ 5	28.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (CID 169036197) is 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is Cc1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)ccn5)cc4)cc(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4c[c-]c(-c5cc(-c6[c-]cc(-c7ccc(B8OC(C)(C)C(C)(C)O8)cc7-c7cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)cc(-c8ccccc8-c8c[c-]c(-c9cc(C)ccn9)cc8)c7)cc6)ncn5)cc4)c3)cc2)c1.[Ir+3].[Ir+3].

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The InChIKey is ZCPJPBVNALJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H96B2N6O4.2Ir/c1-79-57-61-127-115(65-79)89-41-29-83(30-42-89)103-21-13-17-25-107(103)95-69-96(108-26-18-14-22-104(108)84-31-43-90(44-32-84)116-66-80(2)58-62-128-116)72-99(71-95)113-75-101(125-133-121(5,6)122(7,8)134-125)53-55-111(113)87-37-49-93(50-38-87)119-77-120(132-78-131-119)94-51-39-88(40-52-94)112-56-54-102(126-135-123(9,10)124(11,12)136-126)76-114(112)100-73-97(109-27-19-15-23-105(109)85-33-45-91(46-34-85)117-67-81(3)59-63-129-117)70-98(74-100)110-28-20-16-24-106(110)86-35-47-92(48-36-86)118-68-82(4)60-64-130-118;;/h13-41,43,45,47,49,51,53-78H,1-12H3;;/q-6;2*+3.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2140.23 g/mol, XLogP of 28.69, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 169036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).