bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine

C126H119Cl2F3Ir7N13O12-7 — CID 158455382

About bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine

bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine (PubChem CID 158455382) has the molecular formula C126H119Cl2F3Ir7N13O12-7 and a molecular weight of 3480.84 g/mol. Its IUPAC name is bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine
• PubChem CID: 158455382
• Molecular Formula: C126H119Cl2F3Ir7N13O12-7
• Molecular Weight: 3480.84 g/mol
• Exact Mass: 3483.59
• IUPAC Name: bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nncc3ccc(C)cc23)cc1.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1.[c-]1ccccc1-c1cnc2ccccc2n1
• InChI: InChI=1S/C16H13N2.3C14H9N2.C12H7F3N.C11H20O2.2C10H6ClN2.5C5H8O2.7Ir/c1-11-3-6-13(7-4-11)16-15-9-12(2)5-8-14(15)10-17-18-16;1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10(2,3)8(12)7-9(13)11(4,5)6;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;5*1-4(6)3-5(2)7;;;;;;;/h3-6,8-10H,1-2H3;1-7,9-10H;1-6,8-10H;1-8,10H;1-4,6-8H;7,12H,1-6H3;2*1-4,6-7H;5*3,6H,1-2H3;;;;;;;/q5*-1;;2*-1
• InChIKey: BBQSQGMGYQVROF-UHFFFAOYSA-N
• XLogP: 30.02
• TPSA: 391.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3480.84
LogP ≤ 5	30.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine?

The IUPAC name of bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine (CID 158455382) is bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine.

What is the SMILES notation for bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine?

The canonical SMILES for bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2nncc3ccc(C)cc23)cc1.Clc1ccc(-c2[c-]cccc2)nn1.Clc1ccc(-c2[c-]cccc2)nn1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2cnccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1ncccn1.[c-]1ccccc1-c1cnc2ccccc2n1.

What is the InChIKey of bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine?

The InChIKey is BBQSQGMGYQVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.3C14H9N2.C12H7F3N.C11H20O2.2C10H6ClN2.5C5H8O2.7Ir/c1-11-3-6-13(7-4-11)16-15-9-12(2)5-8-14(15)10-17-18-16;1-2-7-12-11(5-1)6-3-8-13(12)14-15-9-4-10-16-14;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-12-9-13(6-5-11(12)3-1)14-10-15-7-8-16-14;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-10(2,3)8(12)7-9(13)11(4,5)6;2*11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;5*1-4(6)3-5(2)7;;;;;;;/h3-6,8-10H,1-2H3;1-7,9-10H;1-6,8-10H;1-8,10H;1-4,6-8H;7,12H,1-6H3;2*1-4,6-7H;5*3,6H,1-2H3;;;;;;;/q5*-1;;2*-1;;;;;;;;;;;;.

What are the key properties of bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine?

bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine has a molecular weight of 3480.84 g/mol, XLogP of 30.02, 13 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloro-6-phenylpyridazine);pentakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline;2-phenyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158455382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).