iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide

C57H36IrN5 — CID 171438511

IUPACiridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide
SMILES[Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12.[c-]1ccccc1-c1cc(-c2cccc3c2c2cc(-c4cc[c-]c(-c5ccccn5)c4)ccc2n3-c2ccccc2)ccn1
InChIInChI=1S/C40H25N3.C17H11N2.Ir/c1-3-11-28(12-4-1)37-27-31(22-24-42-37)34-17-10-19-39-40(34)35-26-30(20-21-38(35)43(39)33-15-5-2-6-16-33)29-13-9-14-32(25-29)36-18-7-8-23-41-36;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h1-11,13,15-27H;1-9,11-12H;/q-2;-1;+3
InChIKeySSKTYYPTIYNRDV-UHFFFAOYSA-N
MW983.17 g/mol
LogP13.82
Rot. Bonds6

About iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide

iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide (PubChem CID 171438511) has the molecular formula C57H36IrN5 and a molecular weight of 983.17 g/mol. Its IUPAC name is iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide.

Molecular Properties

Compound Nameiridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide
PubChem CID171438511
Molecular FormulaC57H36IrN5
Molecular Weight983.17 g/mol
Exact Mass983.26
IUPAC Nameiridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide
SMILES[Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12.[c-]1ccccc1-c1cc(-c2cccc3c2c2cc(-c4cc[c-]c(-c5ccccn5)c4)ccc2n3-c2ccccc2)ccn1
InChIInChI=1S/C40H25N3.C17H11N2.Ir/c1-3-11-28(12-4-1)37-27-31(22-24-42-37)34-17-10-19-39-40(34)35-26-30(20-21-38(35)43(39)33-15-5-2-6-16-33)29-13-9-14-32(25-29)36-18-7-8-23-41-36;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h1-11,13,15-27H;1-9,11-12H;/q-2;-1;+3
InChIKeySSKTYYPTIYNRDV-UHFFFAOYSA-N
XLogP13.82
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.17
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide?
The IUPAC name of iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide (CID 171438511) is iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide.
What is the SMILES notation for iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide?
The canonical SMILES for iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide is [Ir+3].[c-]1cccc2c3ccccc3n(-c3ccccn3)c12.[c-]1ccccc1-c1cc(-c2cccc3c2c2cc(-c4cc[c-]c(-c5ccccn5)c4)ccc2n3-c2ccccc2)ccn1.
What is the InChIKey of iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide?
The InChIKey is SSKTYYPTIYNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3.C17H11N2.Ir/c1-3-11-28(12-4-1)37-27-31(22-24-42-37)34-17-10-19-39-40(34)35-26-30(20-21-38(35)43(39)33-15-5-2-6-16-33)29-13-9-14-32(25-29)36-18-7-8-23-41-36;1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)17-11-5-6-12-18-17;/h1-11,13,15-27H;1-9,11-12H;/q-2;-1;+3.
What are the key properties of iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide?
iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide has a molecular weight of 983.17 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide is sourced from PubChem (CID 171438511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).