2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine

C115H95Ir3N13O3S2-4 — CID 159107327

IUPAC2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine
SMILESCC(C(=O)C(C)C)=C(O)C(C)C.CC(C)c1cc2cc[c-]c(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1.CCCOc1ccc(-c2cccc3c2C(C)(C)c2c(-c4ccccn4)[c-]ccc2-3)cc1.[Ir].[Ir].[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C38H21N4.C29H26NO.C24H21N4S2.C14H9N4.C10H18O2.3Ir/c1-3-13-29-25(9-1)27-11-5-7-15-31(27)35-21-23(17-19-33(29)35)37-39-41-38(42-40-37)24-18-20-34-30-14-4-2-10-26(30)28-12-6-8-16-32(28)36(34)22-24;1-4-19-31-21-16-14-20(15-17-21)22-9-7-10-23-24-11-8-12-25(26-13-5-6-18-30-26)28(24)29(2,3)27(22)23;1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6(2)9(11)8(5)10(12)7(3)4;;;/h1-17,19-22H;5-11,13-18H,4,19H2,1-3H3;5-9,11-14H,1-4H3;1-9H;6-7,11H,1-5H3;;;/q4*-1;;;;
InChIKeyIWRJEGZBZVKKFX-UHFFFAOYSA-N
MW2347.90 g/mol
LogP28.80
Rot. Bonds16

About 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine

2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine (PubChem CID 159107327) has the molecular formula C115H95Ir3N13O3S2-4 and a molecular weight of 2347.90 g/mol. Its IUPAC name is 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine
PubChem CID159107327
Molecular FormulaC115H95Ir3N13O3S2-4
Molecular Weight2347.90 g/mol
Exact Mass2348.60
IUPAC Name2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine
SMILESCC(C(=O)C(C)C)=C(O)C(C)C.CC(C)c1cc2cc[c-]c(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1.CCCOc1ccc(-c2cccc3c2C(C)(C)c2c(-c4ccccn4)[c-]ccc2-3)cc1.[Ir].[Ir].[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C38H21N4.C29H26NO.C24H21N4S2.C14H9N4.C10H18O2.3Ir/c1-3-13-29-25(9-1)27-11-5-7-15-31(27)35-21-23(17-19-33(29)35)37-39-41-38(42-40-37)24-18-20-34-30-14-4-2-10-26(30)28-12-6-8-16-32(28)36(34)22-24;1-4-19-31-21-16-14-20(15-17-21)22-9-7-10-23-24-11-8-12-25(26-13-5-6-18-30-26)28(24)29(2,3)27(22)23;1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6(2)9(11)8(5)10(12)7(3)4;;;/h1-17,19-22H;5-11,13-18H,4,19H2,1-3H3;5-9,11-14H,1-4H3;1-9H;6-7,11H,1-5H3;;;/q4*-1;;;;
InChIKeyIWRJEGZBZVKKFX-UHFFFAOYSA-N
XLogP28.80
TPSA214.10 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002347.90
LogP ≤ 528.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine with MolForge

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Launch Full Analysis

Related Compounds

2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-5-methylpyridine;2-(5,5-diphenyl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;tetrakis(iridium);2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;bis(6-phenyl-3-phenyl-1,2,4,5-tetrazine);3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine;3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine
CID 159024598
5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-cyclohexyl-2-(8-cyclopentyldibenzofuran-4-yl)pyridine;ethanol;bis(iridium);methanol;bis(3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine)
CID 159572648

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine?
The IUPAC name of 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine (CID 159107327) is 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine.
What is the SMILES notation for 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine?
The canonical SMILES for 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine is CC(C(=O)C(C)C)=C(O)C(C)C.CC(C)c1cc2cc[c-]c(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1.CCCOc1ccc(-c2cccc3c2C(C)(C)c2c(-c4ccccn4)[c-]ccc2-3)cc1.[Ir].[Ir].[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1nnc(-c2ccc3c4ccccc4c4ccccc4c3c2)nn1.[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.
What is the InChIKey of 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine?
The InChIKey is IWRJEGZBZVKKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N4.C29H26NO.C24H21N4S2.C14H9N4.C10H18O2.3Ir/c1-3-13-29-25(9-1)27-11-5-7-15-31(27)35-21-23(17-19-33(29)35)37-39-41-38(42-40-37)24-18-20-34-30-14-4-2-10-26(30)28-12-6-8-16-32(28)36(34)22-24;1-4-19-31-21-16-14-20(15-17-21)22-9-7-10-23-24-11-8-12-25(26-13-5-6-18-30-26)28(24)29(2,3)27(22)23;1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18;1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-6(2)9(11)8(5)10(12)7(3)4;;;/h1-17,19-22H;5-11,13-18H,4,19H2,1-3H3;5-9,11-14H,1-4H3;1-9H;6-7,11H,1-5H3;;;/q4*-1;;;;.
What are the key properties of 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine?
2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine has a molecular weight of 2347.90 g/mol, XLogP of 28.80, 16 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dimethyl-8-(4-propoxyphenyl)-2H-fluoren-2-id-1-yl]pyridine;5-hydroxy-2,4,6-trimethylhept-4-en-3-one;tris(iridium);6-phenyl-3-phenyl-1,2,4,5-tetrazine;3-(2-propan-2-yl-6H-1-benzothiophen-6-id-7-yl)-6-(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine;3-(3H-triphenylen-3-id-2-yl)-6-triphenylen-2-yl-1,2,4,5-tetrazine is sourced from PubChem (CID 159107327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).