iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine

C54H38IrN2-2 — CID 164939579

IUPACiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
SMILESCc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1cnc(-c2[c-]cccc2)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Ir]
InChIInChI=1S/C36H24N.C18H14N.Ir/c1-24-23-37-36(25-11-3-2-4-12-25)22-34(24)26-19-20-33-31-17-8-7-15-29(31)27-13-5-6-14-28(27)30-16-9-10-18-32(30)35(33)21-26;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;/h2-11,13-23H,1H3;2-8,10-13H,1H3;/q2*-1;/b29-27-,30-28-,33-31-,35-32-;;
InChIKeyIKXKUVASKRASNZ-LFVOQBLKSA-N
MW907.13 g/mol
LogP14.03
Rot. Bonds4

About iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine

iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine (PubChem CID 164939579) has the molecular formula C54H38IrN2-2 and a molecular weight of 907.13 g/mol. Its IUPAC name is iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
PubChem CID164939579
Molecular FormulaC54H38IrN2-2
Molecular Weight907.13 g/mol
Exact Mass907.27
IUPAC Nameiridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
SMILESCc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1cnc(-c2[c-]cccc2)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Ir]
InChIInChI=1S/C36H24N.C18H14N.Ir/c1-24-23-37-36(25-11-3-2-4-12-25)22-34(24)26-19-20-33-31-17-8-7-15-29(31)27-13-5-6-14-28(27)30-16-9-10-18-32(30)35(33)21-26;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;/h2-11,13-23H,1H3;2-8,10-13H,1H3;/q2*-1;/b29-27-,30-28-,33-31-,35-32-;;
InChIKeyIKXKUVASKRASNZ-LFVOQBLKSA-N
XLogP14.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
iridium;5-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine
CID 59294837
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
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
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 153423461
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
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
CID 160652235

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine?
The IUPAC name of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine (CID 164939579) is iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine.
What is the SMILES notation for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine?
The canonical SMILES for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine is Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1cnc(-c2[c-]cccc2)cc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.[Ir].
What is the InChIKey of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine?
The InChIKey is IKXKUVASKRASNZ-LFVOQBLKSA-N. The full InChI is InChI=1S/C36H24N.C18H14N.Ir/c1-24-23-37-36(25-11-3-2-4-12-25)22-34(24)26-19-20-33-31-17-8-7-15-29(31)27-13-5-6-14-28(27)30-16-9-10-18-32(30)35(33)21-26;1-14-10-11-18(19-13-14)17-9-5-8-16(12-17)15-6-3-2-4-7-15;/h2-11,13-23H,1H3;2-8,10-13H,1H3;/q2*-1;/b29-27-,30-28-,33-31-,35-32-;;.
What are the key properties of iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine?
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine has a molecular weight of 907.13 g/mol, XLogP of 14.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine is sourced from PubChem (CID 164939579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).