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

C134H86Ir2N6 — CID 169036277

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

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 169036277) has the molecular formula C134H86Ir2N6 and a molecular weight of 2164.64 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 169036277
• Molecular Formula: C134H86Ir2N6
• Molecular Weight: 2164.64 g/mol
• Exact Mass: 2164.62
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: Cc1ccc(-c2c[c-]c(-c3cc(-c4[c-]cc(-c5ccc(C)cc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)c5)cc4)ncn3)cc2)c(-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)c2)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C134H86N6.2Ir/c1-89-51-65-113(123(75-89)107-79-103(109-39-15-19-43-115(109)119-67-61-99(129-47-23-27-71-135-129)83-125(119)91-31-7-3-8-32-91)77-104(80-107)110-40-16-20-44-116(110)120-68-62-100(130-48-24-28-72-136-130)84-126(120)92-33-9-4-10-34-92)95-53-57-97(58-54-95)133-87-134(140-88-139-133)98-59-55-96(56-60-98)114-66-52-90(2)76-124(114)108-81-105(111-41-17-21-45-117(111)121-69-63-101(131-49-25-29-73-137-131)85-127(121)93-35-11-5-12-36-93)78-106(82-108)112-42-18-22-46-118(112)122-70-64-102(132-50-26-30-74-138-132)86-128(122)94-37-13-6-14-38-94;;/h3-57,59,65-88H,1-2H3;;/q-6;2*+3
• InChIKey: ORFYWABMCUKVKH-UHFFFAOYSA-N
• XLogP: 34.14
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2164.64
LogP ≤ 5	34.14
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 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) (CID 169036277) is 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)).

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

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is Cc1ccc(-c2c[c-]c(-c3cc(-c4[c-]cc(-c5ccc(C)cc5-c5cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)cc(-c6ccccc6-c6c[c-]c(-c7ccccn7)cc6-c6ccccc6)c5)cc4)ncn3)cc2)c(-c2cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)cc(-c3ccccc3-c3c[c-]c(-c4ccccn4)cc3-c3ccccc3)c2)c1.[Ir+3].[Ir+3].

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

The InChIKey is ORFYWABMCUKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H86N6.2Ir/c1-89-51-65-113(123(75-89)107-79-103(109-39-15-19-43-115(109)119-67-61-99(129-47-23-27-71-135-129)83-125(119)91-31-7-3-8-32-91)77-104(80-107)110-40-16-20-44-116(110)120-68-62-100(130-48-24-28-72-136-130)84-126(120)92-33-9-4-10-34-92)95-53-57-97(58-54-95)133-87-134(140-88-139-133)98-59-55-96(56-60-98)114-66-52-90(2)76-124(114)108-81-105(111-41-17-21-45-117(111)121-69-63-101(131-49-25-29-73-137-131)85-127(121)93-35-11-5-12-36-93)78-106(82-108)112-42-18-22-46-118(112)122-70-64-102(132-50-26-30-74-138-132)86-128(122)94-37-13-6-14-38-94;;/h3-57,59,65-88H,1-2H3;;/q-6;2*+3.

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

4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2164.64 g/mol, XLogP of 34.14, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]-4-methylphenyl]benzene-6-id-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 169036277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).