9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid

C65H46F2IrN7O2- — CID 157322375

IUPAC9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid
SMILESCC(C)c1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.[Ir].c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)ncn2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H26N4.C19H15F2N2.C6H5NO2.Ir/c1-5-19-37-31(15-1)32-16-2-6-20-38(32)43(37)29-13-9-11-27(23-29)35-25-36(42-26-41-35)28-12-10-14-30(24-28)44-39-21-7-3-17-33(39)34-18-4-8-22-40(34)44;1-12(2)17-11-22-18(13-3-7-15(20)8-4-13)19(23-17)14-5-9-16(21)10-6-14;8-6(9)5-3-1-2-4-7-5;/h1-26H;3,5-12H,1-2H3;1-4H,(H,8,9);/q;-1;;
InChIKeyHJYONBYMJIMDRY-UHFFFAOYSA-N
MW1187.34 g/mol
LogP15.79
Rot. Bonds8

About 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid

9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid (PubChem CID 157322375) has the molecular formula C65H46F2IrN7O2- and a molecular weight of 1187.34 g/mol. Its IUPAC name is 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid
PubChem CID157322375
Molecular FormulaC65H46F2IrN7O2-
Molecular Weight1187.34 g/mol
Exact Mass1187.33
IUPAC Name9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid
SMILESCC(C)c1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.[Ir].c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)ncn2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H26N4.C19H15F2N2.C6H5NO2.Ir/c1-5-19-37-31(15-1)32-16-2-6-20-38(32)43(37)29-13-9-11-27(23-29)35-25-36(42-26-41-35)28-12-10-14-30(24-28)44-39-21-7-3-17-33(39)34-18-4-8-22-40(34)44;1-12(2)17-11-22-18(13-3-7-15(20)8-4-13)19(23-17)14-5-9-16(21)10-6-14;8-6(9)5-3-1-2-4-7-5;/h1-26H;3,5-12H,1-2H3;1-4H,(H,8,9);/q;-1;;
InChIKeyHJYONBYMJIMDRY-UHFFFAOYSA-N
XLogP15.79
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.34
LogP ≤ 515.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 59546729
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CID 67979757
CID 153428171
CID 153428171
CID 153428181
CID 153428181
CID 153428183
CID 153428183
Magnesium;cyclohexane;cyclohexyl-[6-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]methanol;methane;6-(trifluoromethyl)imidazo[1,5-a]pyridine-5-carbaldehyde;[6-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]methanol;chloride
CID 157525836
copper;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenylbenzimidazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-phenylimidazo[1,2-a]pyridine;pyridine-2-carboxylic acid
CID 158247939
2-(4-Tert-butylbenzene-6-id-1-yl)-5-ethylpyrimidine;5-decyl-2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;5-decyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;bis(4-hydroxypent-3-en-2-one);tris(iridium);pyridine-2-carboxylic acid
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4,7-di(butan-2-yl)-1,10-phenanthroline;4-(2,2-dimethylpropyl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;3-(2,2-dimethylpropyl)-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;4-(2,2-dimethylpropyl)pyridine-2-carboxylic acid;2-[4-(2,2-dimethylpropyl)-2-pyridinyl]-5,6-difluoro-3H-pyridin-3-ide;gold(3+);3-hydroxy-1,3-diphenylprop-2-en-1-one;bis(iridium);5-(3-methylbutyl)-2-(4H-pyridin-4-id-3-yl)pyrimidine;phenylbenzene;platinum;propane;ruthenium;1,1,1-trifluoro-4-hydroxypent-3-en-2-one
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CID 160659958
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;1-(2,6-dimethylphenyl)-2-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]-4,5-dimethylimidazole;1-(2,6-dimethylphenyl)-2-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]-4-methylimidazole;1-(2,6-dimethylphenyl)-2-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]imidazole;2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-1-(2,4,6-trimethylphenyl)imidazole;pentakis(iridium);pyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid (CID 157322375) is 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid is CC(C)c1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.[Ir].c1cc(-c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)ncn2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid?
The InChIKey is HJYONBYMJIMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4.C19H15F2N2.C6H5NO2.Ir/c1-5-19-37-31(15-1)32-16-2-6-20-38(32)43(37)29-13-9-11-27(23-29)35-25-36(42-26-41-35)28-12-10-14-30(24-28)44-39-21-7-3-17-33(39)34-18-4-8-22-40(34)44;1-12(2)17-11-22-18(13-3-7-15(20)8-4-13)19(23-17)14-5-9-16(21)10-6-14;8-6(9)5-3-1-2-4-7-5;/h1-26H;3,5-12H,1-2H3;1-4H,(H,8,9);/q;-1;;.
What are the key properties of 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid?
9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid has a molecular weight of 1187.34 g/mol, XLogP of 15.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[6-(3-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]carbazole;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-propan-2-ylpyrazine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 157322375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).