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

C150H134F4Ir2N6 — CID 148911148

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

5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 148911148) has the molecular formula C150H134F4Ir2N6 and a molecular weight of 2481.19 g/mol. Its IUPAC name is 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 148911148
• Molecular Formula: C150H134F4Ir2N6
• Molecular Weight: 2481.19 g/mol
• Exact Mass: 2480.99
• IUPAC Name: 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: Cc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccc(F)cc6)cn5)cc4)CC(c4cc(C(C)(C)C)ccc4-c4c[c-]c(-c5ncc(-c6ccc(C(C)(C)C)cc6C6CC(c7ccc(C(C)(C)C)cc7-c7c[c-]c(-c8cc(C)c(-c9ccc(F)cc9)cn8)cc7)CC(c7ccc(C(C)(C)C)cc7-c7c[c-]c(-c8cc(C)c(-c9ccc(F)cc9)cn8)cc7)C6)cn5)[c-]c4)C3)cc2)ncc1-c1ccc(F)cc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C150H134F4N6.2Ir/c1-91-70-141(155-87-137(91)100-44-57-121(151)58-45-100)104-34-24-95(25-35-104)125-22-20-21-23-126(125)109-74-110(128-66-53-116(146(5,6)7)80-132(128)97-26-36-105(37-27-97)142-71-92(2)138(88-156-142)101-46-59-122(152)60-47-101)77-113(76-109)135-83-119(149(14,15)16)52-65-127(135)96-32-42-108(43-33-96)145-159-85-115(86-160-145)131-69-56-120(150(17,18)19)84-136(131)114-78-111(129-67-54-117(147(8,9)10)81-133(129)98-28-38-106(39-29-98)143-72-93(3)139(89-157-143)102-48-61-123(153)62-49-102)75-112(79-114)130-68-55-118(148(11,12)13)82-134(130)99-30-40-107(41-31-99)144-73-94(4)140(90-158-144)103-50-63-124(154)64-51-103;;/h20-34,36,38,40,44-73,80-90,109-114H,74-79H2,1-19H3;;/q-6;2*+3
• InChIKey: UHLLXNJWBPGWHH-UHFFFAOYSA-N
• XLogP: 39.81
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2481.19
LogP ≤ 5	39.81
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 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (CID 148911148) is 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

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

The canonical SMILES for 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is Cc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccc(F)cc6)cn5)cc4)CC(c4cc(C(C)(C)C)ccc4-c4c[c-]c(-c5ncc(-c6ccc(C(C)(C)C)cc6C6CC(c7ccc(C(C)(C)C)cc7-c7c[c-]c(-c8cc(C)c(-c9ccc(F)cc9)cn8)cc7)CC(c7ccc(C(C)(C)C)cc7-c7c[c-]c(-c8cc(C)c(-c9ccc(F)cc9)cn8)cc7)C6)cn5)[c-]c4)C3)cc2)ncc1-c1ccc(F)cc1.[Ir+3].[Ir+3].

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

The InChIKey is UHLLXNJWBPGWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H134F4N6.2Ir/c1-91-70-141(155-87-137(91)100-44-57-121(151)58-45-100)104-34-24-95(25-35-104)125-22-20-21-23-126(125)109-74-110(128-66-53-116(146(5,6)7)80-132(128)97-26-36-105(37-27-97)142-71-92(2)138(88-156-142)101-46-59-122(152)60-47-101)77-113(76-109)135-83-119(149(14,15)16)52-65-127(135)96-32-42-108(43-33-96)145-159-85-115(86-160-145)131-69-56-120(150(17,18)19)84-136(131)114-78-111(129-67-54-117(147(8,9)10)81-133(129)98-28-38-106(39-29-98)143-72-93(3)139(89-157-143)102-48-61-123(153)62-49-102)75-112(79-114)130-68-55-118(148(11,12)13)82-134(130)99-30-40-107(41-31-99)144-73-94(4)140(90-158-144)103-50-63-124(154)64-51-103;;/h20-34,36,38,40,44-73,80-90,109-114H,74-79H2,1-19H3;;/q-6;2*+3.

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

5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2481.19 g/mol, XLogP of 39.81, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]-4-tert-butylphenyl]-2-[4-[4-tert-butyl-2-[3-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 148911148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).