2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))

C148H98Ir2N6 — CID 153434642

About 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))

2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 153434642) has the molecular formula C148H98Ir2N6 and a molecular weight of 2344.89 g/mol. Its IUPAC name is 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 153434642
• Molecular Formula: C148H98Ir2N6
• Molecular Weight: 2344.89 g/mol
• Exact Mass: 2344.71
• IUPAC Name: 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: Cc1cc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)c(-c6cccc(-c7ccccc7)c6)cn5)cc4)cc(-c4cccc(-c5cc(-c6ccccc6-c6c[c-]c(-c7cc(C)c(-c8cccc(-c9ccccc9)c8)cn7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7cc(C)c(-c8cccc(-c9ccccc9)c8)cn7)cc6)c5)c4-c4c[c-]c(-c5ncccn5)[c-]c4)c3)cc2)ncc1-c1cccc(-c2ccccc2)c1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C148H98N6.2Ir/c1-97-79-143(151-93-139(97)119-43-25-39-115(83-119)101-31-9-5-10-32-101)109-65-57-105(58-66-109)129-47-17-21-51-133(129)123-87-124(134-52-22-18-48-130(134)106-59-67-110(68-60-106)144-80-98(2)140(94-152-144)120-44-26-40-116(84-120)102-33-11-6-12-34-102)90-127(89-123)137-55-29-56-138(147(137)113-73-75-114(76-74-113)148-149-77-30-78-150-148)128-91-125(135-53-23-19-49-131(135)107-61-69-111(70-62-107)145-81-99(3)141(95-153-145)121-45-27-41-117(85-121)103-35-13-7-14-36-103)88-126(92-128)136-54-24-20-50-132(136)108-63-71-112(72-64-108)146-82-100(4)142(96-154-146)122-46-28-42-118(86-122)104-37-15-8-16-38-104;;/h5-65,67,69,71,73-74,77-96H,1-4H3;;/q-6;2*+3
• InChIKey: OWJCSQLOXMBIQT-UHFFFAOYSA-N
• XLogP: 38.09
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2344.89
LogP ≤ 5	38.09
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-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (CID 153434642) is 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

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

The canonical SMILES for 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is Cc1cc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C)c(-c6cccc(-c7ccccc7)c6)cn5)cc4)cc(-c4cccc(-c5cc(-c6ccccc6-c6c[c-]c(-c7cc(C)c(-c8cccc(-c9ccccc9)c8)cn7)cc6)cc(-c6ccccc6-c6c[c-]c(-c7cc(C)c(-c8cccc(-c9ccccc9)c8)cn7)cc6)c5)c4-c4c[c-]c(-c5ncccn5)[c-]c4)c3)cc2)ncc1-c1cccc(-c2ccccc2)c1.[Ir+3].[Ir+3].

What is the InChIKey of 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The InChIKey is OWJCSQLOXMBIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H98N6.2Ir/c1-97-79-143(151-93-139(97)119-43-25-39-115(83-119)101-31-9-5-10-32-101)109-65-57-105(58-66-109)129-47-17-21-51-133(129)123-87-124(134-52-22-18-48-130(134)106-59-67-110(68-60-106)144-80-98(2)140(94-152-144)120-44-26-40-116(84-120)102-33-11-6-12-34-102)90-127(89-123)137-55-29-56-138(147(137)113-73-75-114(76-74-113)148-149-77-30-78-150-148)128-91-125(135-53-23-19-49-131(135)107-61-69-111(70-62-107)145-81-99(3)141(95-153-145)121-45-27-41-117(85-121)103-35-13-7-14-36-103)88-126(92-128)136-54-24-20-50-132(136)108-63-71-112(72-64-108)146-82-100(4)142(96-154-146)122-46-28-42-118(86-122)104-37-15-8-16-38-104;;/h5-65,67,69,71,73-74,77-96H,1-4H3;;/q-6;2*+3.

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

2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2344.89 g/mol, XLogP of 38.09, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,6-bis[3,5-bis[2-[4-[4-methyl-5-(3-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 153434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).