iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid

C58H51IrN5O6-2 — CID 139253809

IUPACiridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid
SMILESCOCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C26H23N2O2.C6H5NO2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;8-6(9)5-3-1-2-4-7-5;/h2*2-10,12-13,18H,14-17H2,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyAKIDJZWDGSLLKW-UHFFFAOYSA-N
MW1106.29 g/mol
LogP11.72
Rot. Bonds15

About iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid

iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid (PubChem CID 139253809) has the molecular formula C58H51IrN5O6-2 and a molecular weight of 1106.29 g/mol. Its IUPAC name is iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid
PubChem CID139253809
Molecular FormulaC58H51IrN5O6-2
Molecular Weight1106.29 g/mol
Exact Mass1106.35
IUPAC Nameiridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid
SMILESCOCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C26H23N2O2.C6H5NO2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;8-6(9)5-3-1-2-4-7-5;/h2*2-10,12-13,18H,14-17H2,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyAKIDJZWDGSLLKW-UHFFFAOYSA-N
XLogP11.72
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.29
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
5-[9-[(2-Methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 171345226
6-[9-(3-Phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]oxyhexyl 9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carboxylate
CID 101886029
4-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 122179600
4-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxybutyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187760
6-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187761
5-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxypentyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187762
9-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxynonyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187800
8-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxyoctyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187801
10-(9-Butylpyrido[3,4-b]indole-3-carbonyl)oxydecyl 9-butylpyrido[3,4-b]indole-3-carboxylate
CID 72187802
6-(9-Benzylpyrido[3,4-b]indole-3-carbonyl)oxyhexyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 101886025

Frequently Asked Questions

What is the IUPAC name of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid?
The IUPAC name of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid (CID 139253809) is iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid?
The canonical SMILES for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid is COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid?
The InChIKey is AKIDJZWDGSLLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23N2O2.C6H5NO2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;8-6(9)5-3-1-2-4-7-5;/h2*2-10,12-13,18H,14-17H2,1H3;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid?
iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid has a molecular weight of 1106.29 g/mol, XLogP of 11.72, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide);pyridine-2-carboxylic acid is sourced from PubChem (CID 139253809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).