bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid

C103H114IrN4O6-2 — CID 91867925

IUPACbis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir]
InChIInChI=1S/2C45H52NO2.C13H10N2O2.Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;2-7H,1H3,(H,16,17);/q2*-1;;
InChIKeyDFNIRNGFSZXUEQ-UHFFFAOYSA-N
MW1696.28 g/mol
LogP27.90
Rot. Bonds37

About bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid

bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 91867925) has the molecular formula C103H114IrN4O6-2 and a molecular weight of 1696.28 g/mol. Its IUPAC name is bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Namebis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID91867925
Molecular FormulaC103H114IrN4O6-2
Molecular Weight1696.28 g/mol
Exact Mass1695.84
IUPAC Namebis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid
SMILESCCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir]
InChIInChI=1S/2C45H52NO2.C13H10N2O2.Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;2-7H,1H3,(H,16,17);/q2*-1;;
InChIKeyDFNIRNGFSZXUEQ-UHFFFAOYSA-N
XLogP27.90
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.28
LogP ≤ 527.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

Ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
CID 11797989
4-Ethyl-9-methyl-6-octyloxy-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 10740326
Ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
CID 10812925
3-[[5-[1-[(4-Methoxyphenyl)methyl]indol-5-yl]indol-1-yl]methyl]benzoic acid
CID 90682140
3-[[6-[1-[[4-(Phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682151
Ethyl 9-[(2-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187126
9-[(2-Methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 122187135
2-(9-Benzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium-2-yl)-1-phenylethanone bromide
CID 118733613
1-Ethyl-9-[(4-methoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 166631563
CID 73265321
CID 73265321
Ethyl 4-ethyl-9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
CID 14531174
Ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
CID 14531175

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid (CID 91867925) is bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid is CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CCCCC(CC)COc1ccc(-c2cc(-c3ccc(OCC(CC)CCCC)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.[Ir].
What is the InChIKey of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is DFNIRNGFSZXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H52NO2.C13H10N2O2.Ir/c2*1-5-9-14-34(7-3)32-47-43-23-19-36(20-24-43)40-29-41(37-21-25-44(26-22-37)48-33-35(8-4)15-10-6-2)31-42(30-40)38-16-13-17-39(28-38)45-18-11-12-27-46-45;1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;/h2*11-13,16,18-31,34-35H,5-10,14-15,32-33H2,1-4H3;2-7H,1H3,(H,16,17);/q2*-1;;.
What are the key properties of bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid?
bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 1696.28 g/mol, XLogP of 27.90, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium;9-methylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 91867925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).