5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium

C42H39B2IrN2O2- — CID 153276327

IUPAC5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccnn3-c3[c-]cccc3)ccc21.[Ir]
InChIInChI=1S/C37H31B2N2.C5H8O2.Ir/c1-25-12-10-13-26(2)36(25)38-31-18-8-9-19-32(31)39(37-27(3)14-11-15-28(37)4)34-24-29(20-21-33(34)38)35-22-23-40-41(35)30-16-6-5-7-17-30;1-4(6)3-5(2)7;/h5-16,18-24H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyTXAYRHYCKURRFG-LWFKIUJUSA-N
MW817.63 g/mol
LogP4.95
Rot. Bonds5

About 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium

5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 153276327) has the molecular formula C42H39B2IrN2O2- and a molecular weight of 817.63 g/mol. Its IUPAC name is 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID153276327
Molecular FormulaC42H39B2IrN2O2-
Molecular Weight817.63 g/mol
Exact Mass818.28
IUPAC Name5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccnn3-c3[c-]cccc3)ccc21.[Ir]
InChIInChI=1S/C37H31B2N2.C5H8O2.Ir/c1-25-12-10-13-26(2)36(25)38-31-18-8-9-19-32(31)39(37-27(3)14-11-15-28(37)4)34-24-29(20-21-33(34)38)35-22-23-40-41(35)30-16-6-5-7-17-30;1-4(6)3-5(2)7;/h5-16,18-24H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyTXAYRHYCKURRFG-LWFKIUJUSA-N
XLogP4.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
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5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
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4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;(Z)-4-hydroxypent-3-en-2-one;platinum
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(Z)-4-hydroxypent-3-en-2-one;iridium;9-methyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679201
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methyl-4-phenylthieno[3,2-c]pyridine
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CID 59358587
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
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(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
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5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 161259321

Frequently Asked Questions

What is the IUPAC name of 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 153276327) is 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2cc(-c3ccnn3-c3[c-]cccc3)ccc21.[Ir].
What is the InChIKey of 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is TXAYRHYCKURRFG-LWFKIUJUSA-N. The full InChI is InChI=1S/C37H31B2N2.C5H8O2.Ir/c1-25-12-10-13-26(2)36(25)38-31-18-8-9-19-32(31)39(37-27(3)14-11-15-28(37)4)34-24-29(20-21-33(34)38)35-22-23-40-41(35)30-16-6-5-7-17-30;1-4(6)3-5(2)7;/h5-16,18-24H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium?
5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 817.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 153276327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).