9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium

C26H19IrN4- — CID 176849293

IUPAC9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium
SMILES[C-]#[N+]c1cccc(-c2cnc(-c3[c-]nc4c(c3)c3ccccc3n4CC)cc2C)c1.[Ir]
InChIInChI=1S/C26H19N4.Ir/c1-4-30-25-11-6-5-10-21(25)22-14-19(15-29-26(22)30)24-12-17(2)23(16-28-24)18-8-7-9-20(13-18)27-3;/h5-14,16H,4H2,1-2H3;/q-1;
InChIKeyJNJSDMMBKCHKOP-UHFFFAOYSA-N
MW579.68 g/mol
LogP6.60
Rot. Bonds3

About 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium

9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium (PubChem CID 176849293) has the molecular formula C26H19IrN4- and a molecular weight of 579.68 g/mol. Its IUPAC name is 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium.

Molecular Properties

Compound Name9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium
PubChem CID176849293
Molecular FormulaC26H19IrN4-
Molecular Weight579.68 g/mol
Exact Mass580.12
IUPAC Name9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium
SMILES[C-]#[N+]c1cccc(-c2cnc(-c3[c-]nc4c(c3)c3ccccc3n4CC)cc2C)c1.[Ir]
InChIInChI=1S/C26H19N4.Ir/c1-4-30-25-11-6-5-10-21(25)22-14-19(15-29-26(22)30)24-12-17(2)23(16-28-24)18-8-7-9-20(13-18)27-3;/h5-14,16H,4H2,1-2H3;/q-1;
InChIKeyJNJSDMMBKCHKOP-UHFFFAOYSA-N
XLogP6.60
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium?
The IUPAC name of 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium (CID 176849293) is 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium.
What is the SMILES notation for 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium?
The canonical SMILES for 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium is [C-]#[N+]c1cccc(-c2cnc(-c3[c-]nc4c(c3)c3ccccc3n4CC)cc2C)c1.[Ir].
What is the InChIKey of 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium?
The InChIKey is JNJSDMMBKCHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N4.Ir/c1-4-30-25-11-6-5-10-21(25)22-14-19(15-29-26(22)30)24-12-17(2)23(16-28-24)18-8-7-9-20(13-18)27-3;/h5-14,16H,4H2,1-2H3;/q-1;.
What are the key properties of 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium?
9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium has a molecular weight of 579.68 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium is sourced from PubChem (CID 176849293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).