2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

C85H100IrN- — CID 140720975

About 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 140720975) has the molecular formula C85H100IrN- and a molecular weight of 1327.96 g/mol. Its IUPAC name is 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 140720975
• Molecular Formula: C85H100IrN-
• Molecular Weight: 1327.96 g/mol
• Exact Mass: 1327.75
• IUPAC Name: 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)cc(-c3cc(-c4cc[c-]c(-c5ccccn5)c4)cc(-c4cc(-c5ccc(C(C)(C)CC(C)(C)C)cc5)cc(-c5ccc(C(C)(C)CC(C)(C)C)cc5)c4)c3)c2)cc1.[Ir]
• InChI: InChI=1S/C85H100N.Ir/c1-78(2,3)54-82(13,14)73-35-27-58(28-36-73)64-45-65(59-29-37-74(38-30-59)83(15,16)55-79(4,5)6)48-69(47-64)71-51-68(62-24-23-25-63(44-62)77-26-21-22-43-86-77)52-72(53-71)70-49-66(60-31-39-75(40-32-60)84(17,18)56-80(7,8)9)46-67(50-70)61-33-41-76(42-34-61)85(19,20)57-81(10,11)12;/h21-24,26-53H,54-57H2,1-20H3;/q-1
• InChIKey: APZXCTIXFQJCOC-UHFFFAOYSA-N
• XLogP: 25.07
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.96
LogP ≤ 5	25.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 140720975) is 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is CC(C)(C)CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)CC(C)(C)C)cc3)cc(-c3cc(-c4cc[c-]c(-c5ccccn5)c4)cc(-c4cc(-c5ccc(C(C)(C)CC(C)(C)C)cc5)cc(-c5ccc(C(C)(C)CC(C)(C)C)cc5)c4)c3)c2)cc1.[Ir].

What is the InChIKey of 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is APZXCTIXFQJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H100N.Ir/c1-78(2,3)54-82(13,14)73-35-27-58(28-36-73)64-45-65(59-29-37-74(38-30-59)83(15,16)55-79(4,5)6)48-69(47-64)71-51-68(62-24-23-25-63(44-62)77-26-21-22-43-86-77)52-72(53-71)70-49-66(60-31-39-75(40-32-60)84(17,18)56-80(7,8)9)46-67(50-70)61-33-41-76(42-34-61)85(19,20)57-81(10,11)12;/h21-24,26-53H,54-57H2,1-20H3;/q-1;.

What are the key properties of 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium?

2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1327.96 g/mol, XLogP of 25.07, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 140720975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).