2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

C105H78IrN3O3 — CID 140838377

About 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (PubChem CID 140838377) has the molecular formula C105H78IrN3O3 and a molecular weight of 1622.01 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• PubChem CID: 140838377
• Molecular Formula: C105H78IrN3O3
• Molecular Weight: 1622.01 g/mol
• Exact Mass: 1621.57
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3cccc4c3oc3ccccc34)c2)c1.[Ir+3]
• InChI: InChI=1S/C105H78N3O3.Ir/c1-103(2,3)70-49-52-106-94(61-70)64-43-46-79(91(58-64)88-37-22-34-85-82-31-16-19-40-97(82)109-100(85)88)76-28-13-10-25-73(76)67-55-68(74-26-11-14-29-77(74)80-47-44-65(95-62-71(50-53-107-95)104(4,5)6)59-92(80)89-38-23-35-86-83-32-17-20-41-98(83)110-101(86)89)57-69(56-67)75-27-12-15-30-78(75)81-48-45-66(96-63-72(51-54-108-96)105(7,8)9)60-93(81)90-39-24-36-87-84-33-18-21-42-99(84)111-102(87)90;/h10-42,46-63H,1-9H3;/q-3;+3
• InChIKey: OYCBEOADGRRCNJ-UHFFFAOYSA-N
• XLogP: 28.86
• TPSA: 78.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.01
LogP ≤ 5	28.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (CID 140838377) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc5c4oc4ccccc45)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc5c4oc4ccccc45)c3)c(-c3cccc4c3oc3ccccc34)c2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

The InChIKey is OYCBEOADGRRCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H78N3O3.Ir/c1-103(2,3)70-49-52-106-94(61-70)64-43-46-79(91(58-64)88-37-22-34-85-82-31-16-19-40-97(82)109-100(85)88)76-28-13-10-25-73(76)67-55-68(74-26-11-14-29-77(74)80-47-44-65(95-62-71(50-53-107-95)104(4,5)6)59-92(80)89-38-23-35-86-83-32-17-20-41-98(83)110-101(86)89)57-69(56-67)75-27-12-15-30-78(75)81-48-45-66(96-63-72(51-54-108-96)105(7,8)9)60-93(81)90-39-24-36-87-84-33-18-21-42-99(84)111-102(87)90;/h10-42,46-63H,1-9H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) has a molecular weight of 1622.01 g/mol, XLogP of 28.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is sourced from PubChem (CID 140838377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).