2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)

C114H87IrN12 — CID 140838626

About 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)

2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (PubChem CID 140838626) has the molecular formula C114H87IrN12 and a molecular weight of 1817.25 g/mol. Its IUPAC name is 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).

Molecular Properties

• Compound Name: 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
• PubChem CID: 140838626
• Molecular Formula: C114H87IrN12
• Molecular Weight: 1817.25 g/mol
• Exact Mass: 1816.68
• IUPAC Name: 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.[Ir+3]
• InChI: InChI=1S/C114H87N12.Ir/c1-112(2,3)85-58-61-115-100(70-85)79-52-55-94(97(67-79)109-121-103(73-34-16-10-17-35-73)118-104(122-109)74-36-18-11-19-37-74)91-49-31-28-46-88(91)82-64-83(89-47-29-32-50-92(89)95-56-53-80(101-71-86(59-62-116-101)113(4,5)6)68-98(95)110-123-105(75-38-20-12-21-39-75)119-106(124-110)76-40-22-13-23-41-76)66-84(65-82)90-48-30-33-51-93(90)96-57-54-81(102-72-87(60-63-117-102)114(7,8)9)69-99(96)111-125-107(77-42-24-14-25-43-77)120-108(126-111)78-44-26-15-27-45-78;/h10-51,55-72H,1-9H3;/q-3;+3
• InChIKey: NYKAUAQEAZBKED-UHFFFAOYSA-N
• XLogP: 27.72
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.25
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) (CID 140838626) is 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+).

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

The canonical SMILES for 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.[Ir+3].

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

The InChIKey is NYKAUAQEAZBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H87N12.Ir/c1-112(2,3)85-58-61-115-100(70-85)79-52-55-94(97(67-79)109-121-103(73-34-16-10-17-35-73)118-104(122-109)74-36-18-11-19-37-74)91-49-31-28-46-88(91)82-64-83(89-47-29-32-50-92(89)95-56-53-80(101-71-86(59-62-116-101)113(4,5)6)68-98(95)110-123-105(75-38-20-12-21-39-75)119-106(124-110)76-40-22-13-23-41-76)66-84(65-82)90-48-30-33-51-93(90)96-57-54-81(102-72-87(60-63-117-102)114(7,8)9)69-99(96)111-125-107(77-42-24-14-25-43-77)120-108(126-111)78-44-26-15-27-45-78;/h10-51,55-72H,1-9H3;/q-3;+3.

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

2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) has a molecular weight of 1817.25 g/mol, XLogP of 27.72, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-4,6-diphenyl-1,3,5-triazine;iridium(3+) is sourced from PubChem (CID 140838626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).