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

C96H56Br4Ir2N6 — CID 153434575

IUPAC2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))
SMILESBrc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cccc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir+3]
InChIInChI=1S/C56H32Br2N4.C40H24Br2N2.2Ir/c57-52-35-39(54-18-7-9-28-59-54)24-26-50(52)48-16-5-3-14-46(48)42-32-41(45-13-2-1-12-44(45)37-20-22-38(23-21-37)56-61-30-11-31-62-56)33-43(34-42)47-15-4-6-17-49(47)51-27-25-40(36-53(51)58)55-19-8-10-29-60-55;41-37-25-29(39-16-5-7-22-43-39)18-20-35(37)33-14-3-1-12-31(33)27-10-9-11-28(24-27)32-13-2-4-15-34(32)36-21-19-30(26-38(36)42)40-17-6-8-23-44-40;;/h1-21,26-36H;1-17,20-26H;;/q-4;-2;2*+3
InChIKeyRFTVNSMPYQVVHC-UHFFFAOYSA-N
MW1997.60 g/mol
LogP26.59
Rot. Bonds15

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

2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) (PubChem CID 153434575) has the molecular formula C96H56Br4Ir2N6 and a molecular weight of 1997.60 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))
PubChem CID153434575
Molecular FormulaC96H56Br4Ir2N6
Molecular Weight1997.60 g/mol
Exact Mass1994.06
IUPAC Name2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))
SMILESBrc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cccc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir+3]
InChIInChI=1S/C56H32Br2N4.C40H24Br2N2.2Ir/c57-52-35-39(54-18-7-9-28-59-54)24-26-50(52)48-16-5-3-14-46(48)42-32-41(45-13-2-1-12-44(45)37-20-22-38(23-21-37)56-61-30-11-31-62-56)33-43(34-42)47-15-4-6-17-49(47)51-27-25-40(36-53(51)58)55-19-8-10-29-60-55;41-37-25-29(39-16-5-7-22-43-39)18-20-35(37)33-14-3-1-12-31(33)27-10-9-11-28(24-27)32-13-2-4-15-34(32)36-21-19-30(26-38(36)42)40-17-6-8-23-44-40;;/h1-21,26-36H;1-17,20-26H;;/q-4;-2;2*+3
InChIKeyRFTVNSMPYQVVHC-UHFFFAOYSA-N
XLogP26.59
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001997.60
LogP ≤ 526.59
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[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) with MolForge

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Related Compounds

2-[4-[2-[3,5-bis[2-(2-ethyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-ethyl-4-[2-[3-[2-(2-ethyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;rhodium;rhodium(3+)
CID 153434536
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-bromobenzene-6-id-1-yl]pyridine;iridium(3+)
CID 165148640
iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 153458434
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
CID 153458228
2-[3-[2-[2-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-5-pyridin-2-ylphenyl]pyridine
CID 71534257
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
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
CID 153458082
2-(3-bromobenzene-6-id-1-yl)-5-[2-[4-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-2,3,5,6-tetramethylphenyl]phenyl]pyridine;bis(iridium)
CID 153295070
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) (CID 153434575) is 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) is Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ncccn3)[c-]c2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.Brc1cc(-c2ccccn2)[c-]cc1-c1ccccc1-c1cccc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir+3].[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))?
The InChIKey is RFTVNSMPYQVVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32Br2N4.C40H24Br2N2.2Ir/c57-52-35-39(54-18-7-9-28-59-54)24-26-50(52)48-16-5-3-14-46(48)42-32-41(45-13-2-1-12-44(45)37-20-22-38(23-21-37)56-61-30-11-31-62-56)33-43(34-42)47-15-4-6-17-49(47)51-27-25-40(36-53(51)58)55-19-8-10-29-60-55;41-37-25-29(39-16-5-7-22-43-39)18-20-35(37)33-14-3-1-12-31(33)27-10-9-11-28(24-27)32-13-2-4-15-34(32)36-21-19-30(26-38(36)42)40-17-6-8-23-44-40;;/h1-21,26-36H;1-17,20-26H;;/q-4;-2;2*+3.
What are the key properties of 2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+))?
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) has a molecular weight of 1997.60 g/mol, XLogP of 26.59, 15 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[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-bromo-4-[2-[3-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+)) is sourced from PubChem (CID 153434575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).