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

C142H122Ir2N6 — CID 153449029

IUPAC2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3cnc(-c4[c-]cc(-c5ccccc5C5CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)C5)c[c-]4)nc3)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4[c-]cccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)c2)c1.[Ir+3].[Ir+3]
InChIInChI=1S/C142H122N6.2Ir/c1-139(2,3)111-65-69-119(123(80-111)109-79-127(96-47-27-16-28-48-96)137(146-87-109)101-55-35-20-36-56-101)105-73-104(76-106(77-105)120-70-66-112(140(4,5)6)81-128(120)131-90-143-134(98-49-29-17-30-50-98)84-124(131)93-41-21-13-22-42-93)117-59-39-40-60-118(117)110-88-147-138(148-89-110)102-63-61-97(62-64-102)115-57-37-38-58-116(115)103-74-107(121-71-67-113(141(7,8)9)82-129(121)132-91-144-135(99-51-31-18-32-52-99)85-125(132)94-43-23-14-24-44-94)78-108(75-103)122-72-68-114(142(10,11)12)83-130(122)133-92-145-136(100-53-33-19-34-54-100)86-126(133)95-45-25-15-26-46-95;;/h13-49,51,53,55,57-62,65-72,79-92,103-108H,73-78H2,1-12H3;;/q-6;2*+3
InChIKeyZJTOKUXEFOBFPX-UHFFFAOYSA-N
MW2297.01 g/mol
LogP36.72
Rot. Bonds21

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

2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) (PubChem CID 153449029) has the molecular formula C142H122Ir2N6 and a molecular weight of 2297.01 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))
PubChem CID153449029
Molecular FormulaC142H122Ir2N6
Molecular Weight2297.01 g/mol
Exact Mass2296.90
IUPAC Name2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3cnc(-c4[c-]cc(-c5ccccc5C5CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)C5)c[c-]4)nc3)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4[c-]cccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)c2)c1.[Ir+3].[Ir+3]
InChIInChI=1S/C142H122N6.2Ir/c1-139(2,3)111-65-69-119(123(80-111)109-79-127(96-47-27-16-28-48-96)137(146-87-109)101-55-35-20-36-56-101)105-73-104(76-106(77-105)120-70-66-112(140(4,5)6)81-128(120)131-90-143-134(98-49-29-17-30-50-98)84-124(131)93-41-21-13-22-42-93)117-59-39-40-60-118(117)110-88-147-138(148-89-110)102-63-61-97(62-64-102)115-57-37-38-58-116(115)103-74-107(121-71-67-113(141(7,8)9)82-129(121)132-91-144-135(99-51-31-18-32-52-99)85-125(132)94-43-23-14-24-44-94)78-108(75-103)122-72-68-114(142(10,11)12)83-130(122)133-92-145-136(100-53-33-19-34-54-100)86-126(133)95-45-25-15-26-46-95;;/h13-49,51,53,55,57-62,65-72,79-92,103-108H,73-78H2,1-12H3;;/q-6;2*+3
InChIKeyZJTOKUXEFOBFPX-UHFFFAOYSA-N
XLogP36.72
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002297.01
LogP ≤ 536.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) with MolForge

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Related Compounds

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
2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)
CID 153439088
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(rhodium(3+))
CID 153449012
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
CID 153448937
2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-id-1-yl]-4-tert-butylphenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
CID 153439090
2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]cyclohexyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine
CID 153439015
5-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-(3-bromobenzene-6-id-1-yl)-4-phenylpyridine;iridium(3+)
CID 153439067
2,5-bis[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]cyclohexyl]phenyl]phenyl]pyrazine
CID 138744264
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]-2-phenylpyridine;5-[2-[(3S,5R)-3,5-dimethylcyclohexyl]phenyl]-2-phenylpyridine;iridium;iridium(3+)
CID 157240153
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
5-[2-[3,5-bis[2-[6-[3-(3-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]cyclohexyl]phenyl]-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153439051
2-[4-[2-[3,5-bis[4-tert-butyl-2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 153438993

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))?
The IUPAC name of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) (CID 153449029) is 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)).
What is the SMILES notation for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))?
The canonical SMILES for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3cnc(-c4[c-]cc(-c5ccccc5C5CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)CC(c6ccc(C(C)(C)C)cc6-c6cnc(-c7[c-]cccc7)cc6-c6ccccc6)C5)c[c-]4)nc3)CC(c3ccc(C(C)(C)C)cc3-c3cnc(-c4[c-]cccc4)cc3-c3ccccc3)C2)c(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)c2)c1.[Ir+3].[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))?
The InChIKey is ZJTOKUXEFOBFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H122N6.2Ir/c1-139(2,3)111-65-69-119(123(80-111)109-79-127(96-47-27-16-28-48-96)137(146-87-109)101-55-35-20-36-56-101)105-73-104(76-106(77-105)120-70-66-112(140(4,5)6)81-128(120)131-90-143-134(98-49-29-17-30-50-98)84-124(131)93-41-21-13-22-42-93)117-59-39-40-60-118(117)110-88-147-138(148-89-110)102-63-61-97(62-64-102)115-57-37-38-58-116(115)103-74-107(121-71-67-113(141(7,8)9)82-129(121)132-91-144-135(99-51-31-18-32-52-99)85-125(132)94-43-23-14-24-44-94)78-108(75-103)122-72-68-114(142(10,11)12)83-130(122)133-92-145-136(100-53-33-19-34-54-100)86-126(133)95-45-25-15-26-46-95;;/h13-49,51,53,55,57-62,65-72,79-92,103-108H,73-78H2,1-12H3;;/q-6;2*+3.
What are the key properties of 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+))?
2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) has a molecular weight of 2297.01 g/mol, XLogP of 36.72, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]-5-[2-[3-[4-tert-butyl-2-(4-phenyl-6-phenyl-3-pyridinyl)phenyl]-5-[4-tert-butyl-2-(5-phenyl-6-phenyl-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 153449029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).