iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine

C97H108B3IrN3O6-2 — CID 140838645

About iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine

iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine (PubChem CID 140838645) has the molecular formula C97H108B3IrN3O6-2 and a molecular weight of 1636.60 g/mol. Its IUPAC name is iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine.

Molecular Properties

• Compound Name: iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine
• PubChem CID: 140838645
• Molecular Formula: C97H108B3IrN3O6-2
• Molecular Weight: 1636.60 g/mol
• Exact Mass: 1636.82
• IUPAC Name: iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine
• SMILES: Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1ccc(-c2cc3c(cc2-c2cc(-c4cc5c(cc4-c4ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc4)C(C)(C)CC5(C)C)cc(-c4cc5c(cc4-c4ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc4)C(C)(C)CC5(C)C)c2)C(C)(C)CC3(C)C)cn1.[Ir]
• InChI: InChI=1S/C97H108B3N3O6.Ir/c1-58-32-36-69(100-108-96(22,23)97(24,25)109-100)45-70(58)85-39-35-63(54-103-85)73-48-79-82(91(12,13)57-88(79,6)7)51-76(73)66-41-64(74-49-80-77(86(2,3)55-89(80,8)9)46-71(74)61-33-37-83(101-52-61)59-28-26-30-67(43-59)98-104-92(14,15)93(16,17)105-98)40-65(42-66)75-50-81-78(87(4,5)56-90(81,10)11)47-72(75)62-34-38-84(102-53-62)60-29-27-31-68(44-60)99-106-94(18,19)95(20,21)107-99;/h26-27,30-54H,55-57H2,1-25H3;/q-2
• InChIKey: DLTNCZPMQUMSBH-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 94.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.60
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine?

The IUPAC name of iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine (CID 140838645) is iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine.

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

The canonical SMILES for iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1ccc(-c2cc3c(cc2-c2cc(-c4cc5c(cc4-c4ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc4)C(C)(C)CC5(C)C)cc(-c4cc5c(cc4-c4ccc(-c6[c-]ccc(B7OC(C)(C)C(C)(C)O7)c6)nc4)C(C)(C)CC5(C)C)c2)C(C)(C)CC3(C)C)cn1.[Ir].

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

The InChIKey is DLTNCZPMQUMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H108B3N3O6.Ir/c1-58-32-36-69(100-108-96(22,23)97(24,25)109-100)45-70(58)85-39-35-63(54-103-85)73-48-79-82(91(12,13)57-88(79,6)7)51-76(73)66-41-64(74-49-80-77(86(2,3)55-89(80,8)9)46-71(74)61-33-37-83(101-52-61)59-28-26-30-67(43-59)98-104-92(14,15)93(16,17)105-98)40-65(42-66)75-50-81-78(87(4,5)56-90(81,10)11)47-72(75)62-34-38-84(102-53-62)60-29-27-31-68(44-60)99-106-94(18,19)95(20,21)107-99;/h26-27,30-54H,55-57H2,1-25H3;/q-2;.

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

iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine has a molecular weight of 1636.60 g/mol, XLogP of 21.56, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-5-[1,1,3,3-tetramethyl-6-[3-[1,1,3,3-tetramethyl-6-[6-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-2H-inden-5-yl]-5-[1,1,3,3-tetramethyl-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-2H-inden-5-yl]phenyl]-2H-inden-5-yl]pyridine is sourced from PubChem (CID 140838645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).