iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)

C72H51IrN6 — CID 139253791

IUPACiridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
SMILESCc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir+3]
InChIInChI=1S/3C24H17N2.Ir/c3*1-17-9-12-19(13-10-17)26-23-8-3-2-6-20(23)21-16-18(11-14-24(21)26)22-7-4-5-15-25-22;/h3*2-10,12-16H,1H3;/q3*-1;+3
InChIKeyNOHADYMKADFDAH-UHFFFAOYSA-N
MW1192.46 g/mol
LogP17.86
Rot. Bonds6

About iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)

iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) (PubChem CID 139253791) has the molecular formula C72H51IrN6 and a molecular weight of 1192.46 g/mol. Its IUPAC name is iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide).

Molecular Properties

Compound Nameiridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
PubChem CID139253791
Molecular FormulaC72H51IrN6
Molecular Weight1192.46 g/mol
Exact Mass1192.38
IUPAC Nameiridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
SMILESCc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir+3]
InChIInChI=1S/3C24H17N2.Ir/c3*1-17-9-12-19(13-10-17)26-23-8-3-2-6-20(23)21-16-18(11-14-24(21)26)22-7-4-5-15-25-22;/h3*2-10,12-16H,1H3;/q3*-1;+3
InChIKeyNOHADYMKADFDAH-UHFFFAOYSA-N
XLogP17.86
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.46
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Latrepirdine
CID 197033
2-Methyl-5-[9-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)nonyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186429
2,8-dimethyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 621659
Latrepirdine Dihydrochloride
CID 23729232
Benzindopyrine
CID 21770
2-(1-methyl-1H-indol-3-yl)-2-{5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}ethan-1-amine
CID 23646980
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?
The IUPAC name of iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) (CID 139253791) is iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide).
What is the SMILES notation for iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?
The canonical SMILES for iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) is Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?
The InChIKey is NOHADYMKADFDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H17N2.Ir/c3*1-17-9-12-19(13-10-17)26-23-8-3-2-6-20(23)21-16-18(11-14-24(21)26)22-7-4-5-15-25-22;/h3*2-10,12-16H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?
iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) has a molecular weight of 1192.46 g/mol, XLogP of 17.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).