benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride

C113H95ClF9Ir6N11O5-8 — CID 157460863

About benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride

benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride (PubChem CID 157460863) has the molecular formula C113H95ClF9Ir6N11O5-8 and a molecular weight of 3046.81 g/mol. Its IUPAC name is benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride.

Molecular Properties

• Compound Name: benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride
• PubChem CID: 157460863
• Molecular Formula: C113H95ClF9Ir6N11O5-8
• Molecular Weight: 3046.81 g/mol
• Exact Mass: 3049.49
• IUPAC Name: benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride
• SMILES: C/N=C/c1ccccc1O.CC(=O)C=C(C)O.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.O=C(O)c1ccccn1.[C-]1=C(c2ccccn2)CC=C1.[C-]1=C(c2ccccn2)CC=CC=C1.[C-]1=C(c2ccccn2)CC=CC=C1.[Cl-].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccncc1
• InChI: InChI=1S/3C13H9F3N.2C12H10N.C10H8N2.C10H8N.C8H9NO.C6H5NO2.C6H5.C5H5N.C5H8O2.ClH.6Ir/c3*14-13(15,16)11-7-8-12(17-9-11)10-5-3-1-2-4-6-10;2*1-2-4-8-11(7-3-1)12-9-5-6-10-13-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-6-9(5-1)10-7-3-4-8-11-10;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;;;;/h3*1-4,7-9H,5H2;2*1-6,9-10H,7H2;1-8H;1-4,7-8H,5H2;2-6,10H,1H3;1-4H,(H,8,9);2*1-5H;3,6H,1-2H3;1H;;;;;;/q5*-1;;-1;;;-1;;;;;;;;;/p-1/b;;;;;;;9-6+
• InChIKey: XYUZNUUAVWRDQD-YEPXCOEASA-M
• XLogP: 24.16
• TPSA: 236.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3046.81
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride?

The IUPAC name of benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride (CID 157460863) is benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride.

What is the SMILES notation for benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride?

The canonical SMILES for benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride is C/N=C/c1ccccc1O.CC(=O)C=C(C)O.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.FC(F)(F)c1ccc(C2=[C-]C=CC=CC2)nc1.O=C(O)c1ccccn1.[C-]1=C(c2ccccn2)CC=C1.[C-]1=C(c2ccccn2)CC=CC=C1.[C-]1=C(c2ccccn2)CC=CC=C1.[Cl-].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccncc1.

What is the InChIKey of benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride?

The InChIKey is XYUZNUUAVWRDQD-YEPXCOEASA-M. The full InChI is InChI=1S/3C13H9F3N.2C12H10N.C10H8N2.C10H8N.C8H9NO.C6H5NO2.C6H5.C5H5N.C5H8O2.ClH.6Ir/c3*14-13(15,16)11-7-8-12(17-9-11)10-5-3-1-2-4-6-10;2*1-2-4-8-11(7-3-1)12-9-5-6-10-13-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-6-9(5-1)10-7-3-4-8-11-10;1-9-6-7-4-2-3-5-8(7)10;8-6(9)5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;1-4(6)3-5(2)7;;;;;;;/h3*1-4,7-9H,5H2;2*1-6,9-10H,7H2;1-8H;1-4,7-8H,5H2;2-6,10H,1H3;1-4H,(H,8,9);2*1-5H;3,6H,1-2H3;1H;;;;;;/q5*-1;;-1;;;-1;;;;;;;;;/p-1/b;;;;;;;9-6+;;;;;;;;;;;.

What are the key properties of benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride?

benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride has a molecular weight of 3046.81 g/mol, XLogP of 24.16, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride is sourced from PubChem (CID 157460863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).