4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C110H90IrN9O3- — CID 158017939

IUPAC4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ncc(-c3c(C)cc(C#N)cc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].c1cc(-c2ccc3oc4c(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ncnc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C46H28N4O.C29H26N3.C24H16N2.C11H20O2.Ir/c1-5-19-39-34(15-1)35-16-2-6-20-40(35)49(39)32-13-9-11-29(25-32)30-23-24-43-38(27-30)45-46(51-43)44(47-28-48-45)31-12-10-14-33(26-31)50-41-21-7-3-17-36(41)37-18-4-8-22-42(37)50;1-17-7-18(2)10-24(9-17)28-29(25-11-19(3)8-20(4)12-25)32-26(16-31-28)27-21(5)13-23(15-30)14-22(27)6;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;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-28H;7-9,11-14,16H,1-6H3;1-16H;7,12H,1-6H3;/q;-1;;;
InChIKeyCOPFOXDAQRQPKE-UHFFFAOYSA-N
MW1778.21 g/mol
LogP28.11
Rot. Bonds10

About 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 158017939) has the molecular formula C110H90IrN9O3- and a molecular weight of 1778.21 g/mol. Its IUPAC name is 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID158017939
Molecular FormulaC110H90IrN9O3-
Molecular Weight1778.21 g/mol
Exact Mass1777.68
IUPAC Name4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ncc(-c3c(C)cc(C#N)cc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].c1cc(-c2ccc3oc4c(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ncnc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C46H28N4O.C29H26N3.C24H16N2.C11H20O2.Ir/c1-5-19-39-34(15-1)35-16-2-6-20-40(35)49(39)32-13-9-11-29(25-32)30-23-24-43-38(27-30)45-46(51-43)44(47-28-48-45)31-12-10-14-33(26-31)50-41-21-7-3-17-36(41)37-18-4-8-22-42(37)50;1-17-7-18(2)10-24(9-17)28-29(25-11-19(3)8-20(4)12-25)32-26(16-31-28)27-21(5)13-23(15-30)14-22(27)6;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;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-28H;7-9,11-14,16H,1-6H3;1-16H;7,12H,1-6H3;/q;-1;;;
InChIKeyCOPFOXDAQRQPKE-UHFFFAOYSA-N
XLogP28.11
TPSA161.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.21
LogP ≤ 528.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

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Related Compounds

4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578602
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485295
8-carbazol-9-yl-4-[3-[5-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163806
9-[3-[2-[4-(3-carbazol-9-ylphenyl)-2-pyridinyl]-4-pyridinyl]phenyl]carbazole;4-(3-dibenzofuran-4-ylphenyl)-2-[4-(3-dibenzofuran-4-ylphenyl)-2-pyridinyl]pyridine;4,7-diphenyl-1,10-phenanthroline
CID 158982958
4-[3-(4-cyanophenyl)-5-phenyl-8-[3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrido[3,4-b]pyrazin-2-yl]benzonitrile
CID 134583137
8-dibenzofuran-4-yl-4-[4-[3-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 135163814
4-[7-(3-carbazol-9-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzonitrile
CID 142551151
4-[8-[3-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-1-yl]-8-[3-(3-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 168826475
4-[3-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-1-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[7-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]naphthalen-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 157231621
4-[4-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 126550768
9-[4-[2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]ethyl]-[1]benzofuro[3,2-b]pyridin-8-yl]carbazole-3-carbonitrile
CID 146522568
3-(2,9-dimethyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-[3-(2-pyridin-2-ylcarbazol-9-yl)phenyl]benzonitrile
CID 129291108

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 158017939) is 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ncc(-c3c(C)cc(C#N)cc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].c1cc(-c2ccc3oc4c(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ncnc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is COPFOXDAQRQPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O.C29H26N3.C24H16N2.C11H20O2.Ir/c1-5-19-39-34(15-1)35-16-2-6-20-40(35)49(39)32-13-9-11-29(25-32)30-23-24-43-38(27-30)45-46(51-43)44(47-28-48-45)31-12-10-14-33(26-31)50-41-21-7-3-17-36(41)37-18-4-8-22-42(37)50;1-17-7-18(2)10-24(9-17)28-29(25-11-19(3)8-20(4)12-25)32-26(16-31-28)27-21(5)13-23(15-30)14-22(27)6;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;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-28H;7-9,11-14,16H,1-6H3;1-16H;7,12H,1-6H3;/q;-1;;;.
What are the key properties of 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 1778.21 g/mol, XLogP of 28.11, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[5-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,5-dimethylphenyl)pyrazin-2-yl]-3,5-dimethylbenzonitrile;4,7-diphenyl-1,10-phenanthroline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 158017939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).