3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid

C125H90F2IrN11O2- — CID 158361996

IUPAC3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C30H27N3.C24H16N2.C11H6F2N.C6H5NO2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h1-36H;4-21H,1-3H3;1-16H;1-4,6-7H;1-4H,(H,8,9);/q;;;-1;;
InChIKeyAEOSDZSYTAKYGC-UHFFFAOYSA-N
MW2008.38 g/mol
LogP31.73
Rot. Bonds14

About 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid

3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid (PubChem CID 158361996) has the molecular formula C125H90F2IrN11O2- and a molecular weight of 2008.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid
PubChem CID158361996
Molecular FormulaC125H90F2IrN11O2-
Molecular Weight2008.38 g/mol
Exact Mass2007.69
IUPAC Name3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C54H36N4.C30H27N3.C24H16N2.C11H6F2N.C6H5NO2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h1-36H;4-21H,1-3H3;1-16H;1-4,6-7H;1-4H,(H,8,9);/q;;;-1;;
InChIKeyAEOSDZSYTAKYGC-UHFFFAOYSA-N
XLogP31.73
TPSA137.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.38
LogP ≤ 531.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid (CID 158361996) is 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid?
The InChIKey is AEOSDZSYTAKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4.C30H27N3.C24H16N2.C11H6F2N.C6H5NO2.Ir/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h1-36H;4-21H,1-3H3;1-16H;1-4,6-7H;1-4H,(H,8,9);/q;;;-1;;.
What are the key properties of 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid?
3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid has a molecular weight of 2008.38 g/mol, XLogP of 31.73, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4,7-diphenyl-1,10-phenanthroline;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 158361996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).