[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)

C63H49BIrN3 — CID 165149513

About [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)

[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+) (PubChem CID 165149513) has the molecular formula C63H49BIrN3 and a molecular weight of 1051.13 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+).

Molecular Properties

• Compound Name: [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)
• PubChem CID: 165149513
• Molecular Formula: C63H49BIrN3
• Molecular Weight: 1051.13 g/mol
• Exact Mass: 1051.36
• IUPAC Name: [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)
• SMILES: Cc1ccccc1B(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)cc2)c1)c1ccccc1C.[Ir+3]
• InChI: InChI=1S/C63H49BN3.Ir/c1-45-13-3-7-17-59(45)64(60-18-8-4-14-46(60)2)56-37-40-67-63(44-56)54-35-33-51(34-36-54)57-15-5-6-16-58(57)55-42-49(23-21-47-25-29-52(30-26-47)61-19-9-11-38-65-61)41-50(43-55)24-22-48-27-31-53(32-28-48)62-20-10-12-39-66-62;/h3-20,25-29,31,33-35,37-44H,21-24H2,1-2H3;/q-3;+3
• InChIKey: AYVLAYCWLXUPEL-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.13
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)?

The IUPAC name of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+) (CID 165149513) is [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+).

What is the SMILES notation for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)?

The canonical SMILES for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+) is Cc1ccccc1B(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)cc2)c1)c1ccccc1C.[Ir+3].

What is the InChIKey of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)?

The InChIKey is AYVLAYCWLXUPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49BN3.Ir/c1-45-13-3-7-17-59(45)64(60-18-8-4-14-46(60)2)56-37-40-67-63(44-56)54-35-33-51(34-36-54)57-15-5-6-16-58(57)55-42-49(23-21-47-25-29-52(30-26-47)61-19-9-11-38-65-61)41-50(43-55)24-22-48-27-31-53(32-28-48)62-20-10-12-39-66-62;/h3-20,25-29,31,33-35,37-44H,21-24H2,1-2H3;/q-3;+3.

What are the key properties of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+)?

[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+) has a molecular weight of 1051.13 g/mol, XLogP of 12.31, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-bis(2-methylphenyl)borane;iridium(3+) is sourced from PubChem (CID 165149513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).