2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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

C160H116IrN9O6S- — CID 159100005

IUPAC2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C56H38N2O2.C43H25N3OS.C32H30N2O2.C29H23N2O.Ir/c1-35-28-46(36-14-4-3-5-15-36)56(59-2)47(29-35)38-25-27-55-49(33-38)48-32-37(24-26-54(48)60-55)39-30-40(57-50-20-10-6-16-42(50)43-17-7-11-21-51(43)57)34-41(31-39)58-52-22-12-8-18-44(52)45-19-9-13-23-53(45)58;1-3-10-38-31(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;1-21-19-27(22-9-7-6-8-10-22)29(35-5)28(20-21)23-11-13-24(14-12-23)30-33-34-31(36-30)25-15-17-26(18-16-25)32(2,3)4;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;/h3-34H,1-2H3;1-25H;6-20H,1-5H3;3-11,13-20H,1-2H3;/q;;;-1;
InChIKeyYTWIKHQMANSHSJ-UHFFFAOYSA-N
MW2485.03 g/mol
LogP42.47
Rot. Bonds19

About 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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

2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 159100005) has the molecular formula C160H116IrN9O6S- and a molecular weight of 2485.03 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 Name2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 CID159100005
Molecular FormulaC160H116IrN9O6S-
Molecular Weight2485.03 g/mol
Exact Mass2483.84
IUPAC Name2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2cnn(-c3[c-]cccc3)c2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C56H38N2O2.C43H25N3OS.C32H30N2O2.C29H23N2O.Ir/c1-35-28-46(36-14-4-3-5-15-36)56(59-2)47(29-35)38-25-27-55-49(33-38)48-32-37(24-26-54(48)60-55)39-30-40(57-50-20-10-6-16-42(50)43-17-7-11-21-51(43)57)34-41(31-39)58-52-22-12-8-18-44(52)45-19-9-13-23-53(45)58;1-3-10-38-31(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;1-21-19-27(22-9-7-6-8-10-22)29(35-5)28(20-21)23-11-13-24(14-12-23)30-33-34-31(36-30)25-15-17-26(18-16-25)32(2,3)4;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;/h3-34H,1-2H3;1-25H;6-20H,1-5H3;3-11,13-20H,1-2H3;/q;;;-1;
InChIKeyYTWIKHQMANSHSJ-UHFFFAOYSA-N
XLogP42.47
TPSA142.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002485.03
LogP ≤ 542.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 159100005) is 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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.COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1.COc1c(-c2ccccc2)cc(C)cc1-c1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.[Ir].c1cc(-c2ccc3c(c2)c2sccc2c2nccn32)cc(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 YTWIKHQMANSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2O2.C43H25N3OS.C32H30N2O2.C29H23N2O.Ir/c1-35-28-46(36-14-4-3-5-15-36)56(59-2)47(29-35)38-25-27-55-49(33-38)48-32-37(24-26-54(48)60-55)39-30-40(57-50-20-10-6-16-42(50)43-17-7-11-21-51(43)57)34-41(31-39)58-52-22-12-8-18-44(52)45-19-9-13-23-53(45)58;1-3-10-38-31(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;1-21-19-27(22-9-7-6-8-10-22)29(35-5)28(20-21)23-11-13-24(14-12-23)30-33-34-31(36-30)25-15-17-26(18-16-25)32(2,3)4;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;/h3-34H,1-2H3;1-25H;6-20H,1-5H3;3-11,13-20H,1-2H3;/q;;;-1;.
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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?
2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 2485.03 g/mol, XLogP of 42.47, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methoxy-5-methyl-3-phenylphenyl)dibenzofuran-2-yl]phenyl]carbazole;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 159100005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).