CID 158189219

C124H99F2Ir6N8O9-7 — CID 158189219

IUPAC—

SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12

InChIInChI=1S/C16H8F2N.4C15H10N.C14H9N2.C11H8N.C8H10O3.3C5H8O2.6Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;

InChIKeyIOZFQUZVRKGLEU-UHFFFAOYSA-N

MW3036.50 g/mol

LogP28.85

Rot. Bonds10

About CID 158189219

CID 158189219 (PubChem CID 158189219) has the molecular formula C124H99F2Ir6N8O9-7 and a molecular weight of 3036.50 g/mol.

Molecular Properties

Compound Name	CID 158189219
PubChem CID	158189219
Molecular Formula	C124H99F2Ir6N8O9-7
Molecular Weight	3036.50 g/mol
Exact Mass	3039.53
IUPAC Name	—
SMILES	CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChI	InChI=1S/C16H8F2N.4C15H10N.C14H9N2.C11H8N.C8H10O3.3C5H8O2.6Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;31-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;31-4(6)3-5(2)7;;;;;;/h1-4,6-9H;31-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;33,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKey	IOZFQUZVRKGLEU-UHFFFAOYSA-N
XLogP	28.85
TPSA	269.39 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	10
Heavy Atoms	149
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3036.50
LogP ≤ 5	28.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158189219?

The IUPAC name of CID 158189219 (CID 158189219) is not available.

What is the SMILES notation for CID 158189219?

The canonical SMILES for CID 158189219 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158189219?

The InChIKey is IOZFQUZVRKGLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N.4C15H10N.C14H9N2.C11H8N.C8H10O3.3C5H8O2.6Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;3*1-4(6)3-5(2)7;;;;;;/h1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.

What are the key properties of CID 158189219?

CID 158189219 has a molecular weight of 3036.50 g/mol, XLogP of 28.85, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158189219 is sourced from PubChem (CID 158189219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).