bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)

C161H122BrIr2N6O4P — CID 158298227

IUPACbromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)
SMILESCOc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C30H22NO.C19H18BrP.2C11H8N.2Ir/c4*1-32-29-15-7-13-27(21-29)25-11-5-9-23(19-25)22-8-4-10-24(18-22)26-12-6-14-28(20-26)30-16-2-3-17-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h4*2-13,15-21H,1H3;2-16H,1H3;2*1-6,8-9H;;/q4*-1;;2*-1;2*+3
InChIKeyIQCRBLLYPRTFRW-UHFFFAOYSA-N
MW2700.10 g/mol
LogP39.78
Rot. Bonds25

About bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)

bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine) (PubChem CID 158298227) has the molecular formula C161H122BrIr2N6O4P and a molecular weight of 2700.10 g/mol. Its IUPAC name is bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine).

Molecular Properties

Compound Namebromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)
PubChem CID158298227
Molecular FormulaC161H122BrIr2N6O4P
Molecular Weight2700.10 g/mol
Exact Mass2698.77
IUPAC Namebromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)
SMILESCOc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C30H22NO.C19H18BrP.2C11H8N.2Ir/c4*1-32-29-15-7-13-27(21-29)25-11-5-9-23(19-25)22-8-4-10-24(18-22)26-12-6-14-28(20-26)30-16-2-3-17-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h4*2-13,15-21H,1H3;2-16H,1H3;2*1-6,8-9H;;/q4*-1;;2*-1;2*+3
InChIKeyIQCRBLLYPRTFRW-UHFFFAOYSA-N
XLogP39.78
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002700.10
LogP ≤ 539.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)?
The IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine) (CID 158298227) is bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine).
What is the SMILES notation for bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)?
The canonical SMILES for bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine) is COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.COc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)?
The InChIKey is IQCRBLLYPRTFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H22NO.C19H18BrP.2C11H8N.2Ir/c4*1-32-29-15-7-13-27(21-29)25-11-5-9-23(19-25)22-8-4-10-24(18-22)26-12-6-14-28(20-26)30-16-2-3-17-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h4*2-13,15-21H,1H3;2-16H,1H3;2*1-6,8-9H;;/q4*-1;;2*-1;2*+3.
What are the key properties of bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)?
bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine) has a molecular weight of 2700.10 g/mol, XLogP of 39.78, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-methyl-triphenyl-λ5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine) is sourced from PubChem (CID 158298227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).