2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid

C61H59F2IrN4O5- — CID 91866636

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ncccc1OCCCCCCn1c2ccccc2c2cc(COCCCCCCOCc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21.[Ir]
InChIInChI=1S/C50H53N3O5.C11H6F2N.Ir/c54-50(55)49-48(24-17-31-51-49)58-35-16-2-1-13-32-52-46-23-12-11-22-44(46)45-36-40(27-30-47(45)52)38-57-34-15-4-3-14-33-56-37-39-25-28-43(29-26-39)53(41-18-7-5-8-19-41)42-20-9-6-10-21-42;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-12,17-31,36H,1-4,13-16,32-35,37-38H2,(H,54,55);1-4,6-7H;/q;-1;
InChIKeyHYOYXKRBANLOHY-UHFFFAOYSA-N
MW1158.38 g/mol
LogP15.12
Rot. Bonds24

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid (PubChem CID 91866636) has the molecular formula C61H59F2IrN4O5- and a molecular weight of 1158.38 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid
PubChem CID91866636
Molecular FormulaC61H59F2IrN4O5-
Molecular Weight1158.38 g/mol
Exact Mass1158.41
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ncccc1OCCCCCCn1c2ccccc2c2cc(COCCCCCCOCc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21.[Ir]
InChIInChI=1S/C50H53N3O5.C11H6F2N.Ir/c54-50(55)49-48(24-17-31-51-49)58-35-16-2-1-13-32-52-46-23-12-11-22-44(46)45-36-40(27-30-47(45)52)38-57-34-15-4-3-14-33-56-37-39-25-28-43(29-26-39)53(41-18-7-5-8-19-41)42-20-9-6-10-21-42;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-12,17-31,36H,1-4,13-16,32-35,37-38H2,(H,54,55);1-4,6-7H;/q;-1;
InChIKeyHYOYXKRBANLOHY-UHFFFAOYSA-N
XLogP15.12
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.38
LogP ≤ 515.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[2-[5-(4-Fluorophenyl)-1-(3-phenylphenyl)indol-3-yl]ethoxy]benzoic acid
CID 172448141
2-[2-(1-Benzhydryl-5-phenylindol-3-yl)ethoxy]benzoic acid
CID 172449353
2-[2-[1-Benzhydryl-5-(4-fluorophenyl)indol-3-yl]ethoxy]benzoic acid
CID 172457189
2-[2-[5-(4-Fluorophenyl)-1-(4-phenylphenyl)indol-3-yl]ethoxy]benzoic acid
CID 172459764
1-[[3-(Cyclopropylmethoxy)-5-(2-pyrrol-1-ylethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 24946573
3-(3-Carboxyphenyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 66657733
3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 66657759
3-(5-Carboxypyridin-3-yl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 66657793
3-(2-Carboxyethyl)-1-(4-isopropoxyphenyl)-5-(5-trifluoromethylpyridin-2-yl)indole-2-carboxylic acid
CID 66658114
3-(3-Carboxypropyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)pyridin-2-yl]indole-2-carboxylic acid
CID 66658137
1-(4-Isopropoxyphenyl)-3-(2-pyridin-4-ylethyl)-5-(5-trifluoromethylpyridin-2-yl)indole-2-carboxylic acid ethyl ester
CID 68471075
1-(4-Isopropoxyphenyl)-3-((E)-2-pyridin-4-ylvinyl)-5-(5-trifluoromethylpyridin-2-yl)indole-2-carboxylic acid ethyl ester
CID 68472634

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid (CID 91866636) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ncccc1OCCCCCCn1c2ccccc2c2cc(COCCCCCCOCc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid?
The InChIKey is HYOYXKRBANLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N3O5.C11H6F2N.Ir/c54-50(55)49-48(24-17-31-51-49)58-35-16-2-1-13-32-52-46-23-12-11-22-44(46)45-36-40(27-30-47(45)52)38-57-34-15-4-3-14-33-56-37-39-25-28-43(29-26-39)53(41-18-7-5-8-19-41)42-20-9-6-10-21-42;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-12,17-31,36H,1-4,13-16,32-35,37-38H2,(H,54,55);1-4,6-7H;/q;-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid has a molecular weight of 1158.38 g/mol, XLogP of 15.12, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-[6-[3-[6-[[4-(N-phenylanilino)phenyl]methoxy]hexoxymethyl]carbazol-9-yl]hexoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 91866636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).