14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole

C72H48IrN5O2S- — CID 59359476

IUPAC14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C43H25N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-25H;3-11,13-20H,1-2H3;/q;-1;
InChIKeyJYDXFUFXASMLGZ-UHFFFAOYSA-N
MW1239.49 g/mol
LogP19.02
Rot. Bonds8

About 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole

14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole (PubChem CID 59359476) has the molecular formula C72H48IrN5O2S- and a molecular weight of 1239.49 g/mol. Its IUPAC name is 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole.

Molecular Properties

Compound Name14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole
PubChem CID59359476
Molecular FormulaC72H48IrN5O2S-
Molecular Weight1239.49 g/mol
Exact Mass1239.32
IUPAC Name14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C43H25N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-25H;3-11,13-20H,1-2H3;/q;-1;
InChIKeyJYDXFUFXASMLGZ-UHFFFAOYSA-N
XLogP19.02
TPSA62.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.49
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole with MolForge

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Related Compounds

6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 158789828
4-(3,4-difluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one;6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylphenyl)furan-2-one;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 159388155
CID 160495221
CID 160495221
4-(3,4-difluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one;6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylphenyl)furan-2-one;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 161013348
CID 161163738
CID 161163738
CID 161814794
CID 161814794
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158
CID 59358459
CID 59358459
CID 59358495
CID 59358495
CID 59358566
CID 59358566
CID 59358647
CID 59358647
CID 59358842
CID 59358842

Frequently Asked Questions

What is the IUPAC name of 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole?
The IUPAC name of 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole (CID 59359476) is 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole.
What is the SMILES notation for 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole?
The canonical SMILES for 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole?
The InChIKey is JYDXFUFXASMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS.C29H23N2O.Ir/c1-3-10-38-31(8-1)34-23-27(29-14-17-41-35(24-29)32-9-2-4-11-40(32)47-41)13-16-39(34)46(38)30-7-5-6-26(22-30)28-12-15-37-36(25-28)42-33(18-21-48-42)43-44-19-20-45(37)43;1-21-17-27(23-9-5-3-6-10-23)29(32-2)28(18-21)24-15-13-22(14-16-24)25-19-30-31(20-25)26-11-7-4-8-12-26;/h1-25H;3-11,13-20H,1-2H3;/q;-1;.
What are the key properties of 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole?
14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole has a molecular weight of 1239.49 g/mol, XLogP of 19.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene;iridium;4-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1-phenylpyrazole is sourced from PubChem (CID 59359476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).