1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

C196H176Ir5N30O3 — CID 158232155

IUPAC1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
SMILESC1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C=CCc1cc(-n2cccn2)ccc1C.CC1(C)c2ccccc2-c2cc(-n3cccn3)ccc21.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Oc1cccc(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H16N2.3C18H18N2.2C15H12N2.2C13H10N2.C13H14N2.C10H8N2O2.C9H8N2O.4C9H8N2.5Ir/c1-18(2)16-7-4-3-6-14(16)15-12-13(8-9-17(15)18)20-11-5-10-19-20;3*1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16;2*1-2-6-12(7-3-1)15(13-8-4-10-16-13)14-9-5-11-17-14;2*1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-3-5-12-10-13(7-6-11(12)2)15-9-4-8-14-15;1-4-11-12(5-1)8-2-3-9-10(6-8)14-7-13-9;12-9-4-1-3-8(7-9)11-6-2-5-10-11;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h3-12H,1-2H3;3*4-11,19H,1-3H3;2*1-11,16H;2*1-10H;3-4,6-10H,1,5H2,2H3;1-6H,7H2;1-7,12H;4*1-8H;;;;;/b;3*18-16+;2*15-14-;;;;;;;;;;;;;;
InChIKeyGEMVQAYMUNXXJV-HTJFEYBRSA-N
MW3960.86 g/mol
LogP43.64
Rot. Bonds22

About 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)

1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (PubChem CID 158232155) has the molecular formula C196H176Ir5N30O3 and a molecular weight of 3960.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole).

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
PubChem CID158232155
Molecular FormulaC196H176Ir5N30O3
Molecular Weight3960.86 g/mol
Exact Mass3962.27
IUPAC Name1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
SMILESC1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C=CCc1cc(-n2cccn2)ccc1C.CC1(C)c2ccccc2-c2cc(-n3cccn3)ccc21.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Oc1cccc(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H16N2.3C18H18N2.2C15H12N2.2C13H10N2.C13H14N2.C10H8N2O2.C9H8N2O.4C9H8N2.5Ir/c1-18(2)16-7-4-3-6-14(16)15-12-13(8-9-17(15)18)20-11-5-10-19-20;3*1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16;2*1-2-6-12(7-3-1)15(13-8-4-10-16-13)14-9-5-11-17-14;2*1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-3-5-12-10-13(7-6-11(12)2)15-9-4-8-14-15;1-4-11-12(5-1)8-2-3-9-10(6-8)14-7-13-9;12-9-4-1-3-8(7-9)11-6-2-5-10-11;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h3-12H,1-2H3;3*4-11,19H,1-3H3;2*1-11,16H;2*1-10H;3-4,6-10H,1,5H2,2H3;1-6H,7H2;1-7,12H;4*1-8H;;;;;/b;3*18-16+;2*15-14-;;;;;;;;;;;;;;
InChIKeyGEMVQAYMUNXXJV-HTJFEYBRSA-N
XLogP43.64
TPSA357.64 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003960.86
LogP ≤ 543.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) with MolForge

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Related Compounds

5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158253885
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 158687537
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 159407141
1-(1,3-benzodioxol-5-yl)pyrazole;hexakis(iridium);methane;1-naphthalen-1-ylpyrazole;3-phenylisoquinoline;bis(1-phenylpyrazole);2-phenylpyridine;bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tetrakis((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
CID 161335789
1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);methane;1-naphthalen-1-ylpyrazole;bis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
CID 162236577
1-(1,3-benzodioxol-5-yl)-3-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]pyrazole
CID 172343357

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) (CID 158232155) is 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole).
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C1=C/C(=C(\c2ccccc2)c2ccc[nH]2)N=C1.C=CCc1cc(-n2cccn2)ccc1C.CC1(C)c2ccccc2-c2cc(-n3cccn3)ccc21.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Cc1cc(C)c(/C(=C2\C=CC=N2)c2ccc[nH]2)c(C)c1.Oc1cccc(-n2cccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc(-n2cccn2)cc1.c1ccc2c(-n3cccn3)cccc2c1.c1ccc2c(-n3cccn3)cccc2c1.c1cnn(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?
The InChIKey is GEMVQAYMUNXXJV-HTJFEYBRSA-N. The full InChI is InChI=1S/C18H16N2.3C18H18N2.2C15H12N2.2C13H10N2.C13H14N2.C10H8N2O2.C9H8N2O.4C9H8N2.5Ir/c1-18(2)16-7-4-3-6-14(16)15-12-13(8-9-17(15)18)20-11-5-10-19-20;3*1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16;2*1-2-6-12(7-3-1)15(13-8-4-10-16-13)14-9-5-11-17-14;2*1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15;1-3-5-12-10-13(7-6-11(12)2)15-9-4-8-14-15;1-4-11-12(5-1)8-2-3-9-10(6-8)14-7-13-9;12-9-4-1-3-8(7-9)11-6-2-5-10-11;4*1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h3-12H,1-2H3;3*4-11,19H,1-3H3;2*1-11,16H;2*1-10H;3-4,6-10H,1,5H2,2H3;1-6H,7H2;1-7,12H;4*1-8H;;;;;/b;3*18-16+;2*15-14-;;;;;;;;;;;;;;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)?
1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) has a molecular weight of 3960.86 g/mol, XLogP of 43.64, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole) is sourced from PubChem (CID 158232155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).