5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine

C51H42BIrN3-2 — CID 153276255

IUPAC5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4[c-]cccc4)nc3)c21.[Ir]
InChIInChI=1S/C39H32BN2.C12H10N.Ir/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-17,19-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyZRNFEVNXTPLNLO-UHFFFAOYSA-N
MW899.95 g/mol
LogP10.60
Rot. Bonds5

About 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine

5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine (PubChem CID 153276255) has the molecular formula C51H42BIrN3-2 and a molecular weight of 899.95 g/mol. Its IUPAC name is 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine
PubChem CID153276255
Molecular FormulaC51H42BIrN3-2
Molecular Weight899.95 g/mol
Exact Mass900.31
IUPAC Name5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4[c-]cccc4)nc3)c21.[Ir]
InChIInChI=1S/C39H32BN2.C12H10N.Ir/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-17,19-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyZRNFEVNXTPLNLO-UHFFFAOYSA-N
XLogP10.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.95
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
CID 153276256
5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
CID 146957225
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
2-[4-(3,5-difluorophenyl)benzene-6-id-1-yl]-5-methylpyridine;5-(2,6-dimethylphenyl)-2-phenylpyridine;iridium
CID 155602228
iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
5-(4-fluoro-2-methylphenyl)-2-phenylpyridine;tris(iridium);4-(4-methylphenyl)-2-phenylpyridine;tris(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine
CID 158360388
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine (CID 153276255) is 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4[c-]cccc4)nc3)c21.[Ir].
What is the InChIKey of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is ZRNFEVNXTPLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN2.C12H10N.Ir/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-17,19-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine?
5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 899.95 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 153276255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).