CID 162179051

C145H89F31Ir7N15O14S-7 — CID 162179051

IUPAC—
SMILESCC(=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(O)C(F)(F)F.Fc1c[c-]c2c(c1)c1cc(F)c(F)cc1n1c(F)cnc21.Fc1c[c-]c2c(c1)c1ccccc1n1c(F)cnc21.Fc1c[c-]c2c(c1F)c1c(F)c(F)c(F)c(F)c1n1c(F)c(F)nc21.Fc1c[c-]c2c(c1F)c1ccccc1n1ccnc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1nccc(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2c2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1sccc21
InChIInChI=1S/C19H11N2.C15HF8N2.C15H5F4N2.2C15H7F2N2.C15H9N2.C13H7N2S.C8H3F6NO2.C5H2F6O2.C5H5F3O2.4C5H8O2.7Ir/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21;16-4-2-1-3-5(7(4)17)6-8(18)9(19)10(20)11(21)12(6)25-14(23)13(22)24-15(3)25;16-7-1-2-8-9(3-7)10-4-11(17)12(18)5-13(10)21-14(19)6-20-15(8)21;16-9-5-6-11-12(7-9)10-3-1-2-4-13(10)19-14(17)8-18-15(11)19;16-11-6-5-10-13(14(11)17)9-3-1-2-4-12(9)19-8-7-18-15(10)19;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-10-9(3-1)11-5-8-16-13(11)15-7-6-14-12(10)15;9-7(10,11)3-1-2-15-5(6(16)17)4(3)8(12,13)14;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;4*1-4(6)3-5(2)7;;;;;;;/h1-9,11-12H;2H;1,3-6H;1-5,7-8H;1-4,6-8H;1-6,8-10H;1-3,5-8H;1-2H,(H,16,17);1,12H;2,10H,1H3;4*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;;;
InChIKeyFFUDDMBSBHOEJT-UHFFFAOYSA-N
MW4231.92 g/mol
LogP38.18
Rot. Bonds7

About CID 162179051

CID 162179051 (PubChem CID 162179051) has the molecular formula C145H89F31Ir7N15O14S-7 and a molecular weight of 4231.92 g/mol.

Molecular Properties

Compound NameCID 162179051
PubChem CID162179051
Molecular FormulaC145H89F31Ir7N15O14S-7
Molecular Weight4231.92 g/mol
Exact Mass4235.34
IUPAC Name—
SMILESCC(=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(O)C(F)(F)F.Fc1c[c-]c2c(c1)c1cc(F)c(F)cc1n1c(F)cnc21.Fc1c[c-]c2c(c1)c1ccccc1n1c(F)cnc21.Fc1c[c-]c2c(c1F)c1c(F)c(F)c(F)c(F)c1n1c(F)c(F)nc21.Fc1c[c-]c2c(c1F)c1ccccc1n1ccnc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1nccc(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2c2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1sccc21
InChIInChI=1S/C19H11N2.C15HF8N2.C15H5F4N2.2C15H7F2N2.C15H9N2.C13H7N2S.C8H3F6NO2.C5H2F6O2.C5H5F3O2.4C5H8O2.7Ir/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21;16-4-2-1-3-5(7(4)17)6-8(18)9(19)10(20)11(21)12(6)25-14(23)13(22)24-15(3)25;16-7-1-2-8-9(3-7)10-4-11(17)12(18)5-13(10)21-14(19)6-20-15(8)21;16-9-5-6-11-12(7-9)10-3-1-2-4-13(10)19-14(17)8-18-15(11)19;16-11-6-5-10-13(14(11)17)9-3-1-2-4-12(9)19-8-7-18-15(10)19;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-10-9(3-1)11-5-8-16-13(11)15-7-6-14-12(10)15;9-7(10,11)3-1-2-15-5(6(16)17)4(3)8(12,13)14;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;4*1-4(6)3-5(2)7;;;;;;;/h1-9,11-12H;2H;1,3-6H;1-5,7-8H;1-4,6-8H;1-6,8-10H;1-3,5-8H;1-2H,(H,16,17);1,12H;2,10H,1H3;4*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;;;
InChIKeyFFUDDMBSBHOEJT-UHFFFAOYSA-N
XLogP38.18
TPSA395.09 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds7
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004231.92
LogP ≤ 538.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162179051?
The IUPAC name of CID 162179051 (CID 162179051) is not available.
What is the SMILES notation for CID 162179051?
The canonical SMILES for CID 162179051 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(O)C(F)(F)F.Fc1c[c-]c2c(c1)c1cc(F)c(F)cc1n1c(F)cnc21.Fc1c[c-]c2c(c1)c1ccccc1n1c(F)cnc21.Fc1c[c-]c2c(c1F)c1c(F)c(F)c(F)c(F)c1n1c(F)c(F)nc21.Fc1c[c-]c2c(c1F)c1ccccc1n1ccnc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1nccc(C(F)(F)F)c1C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2c2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1cccc2c1c1nccn1c1sccc21.
What is the InChIKey of CID 162179051?
The InChIKey is FFUDDMBSBHOEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N2.C15HF8N2.C15H5F4N2.2C15H7F2N2.C15H9N2.C13H7N2S.C8H3F6NO2.C5H2F6O2.C5H5F3O2.4C5H8O2.7Ir/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21;16-4-2-1-3-5(7(4)17)6-8(18)9(19)10(20)11(21)12(6)25-14(23)13(22)24-15(3)25;16-7-1-2-8-9(3-7)10-4-11(17)12(18)5-13(10)21-14(19)6-20-15(8)21;16-9-5-6-11-12(7-9)10-3-1-2-4-13(10)19-14(17)8-18-15(11)19;16-11-6-5-10-13(14(11)17)9-3-1-2-4-12(9)19-8-7-18-15(10)19;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-2-4-10-9(3-1)11-5-8-16-13(11)15-7-6-14-12(10)15;9-7(10,11)3-1-2-15-5(6(16)17)4(3)8(12,13)14;6-4(7,8)2(12)1-3(13)5(9,10)11;1-3(9)2-4(10)5(6,7)8;4*1-4(6)3-5(2)7;;;;;;;/h1-9,11-12H;2H;1,3-6H;1-5,7-8H;1-4,6-8H;1-6,8-10H;1-3,5-8H;1-2H,(H,16,17);1,12H;2,10H,1H3;4*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;;;.
What are the key properties of CID 162179051?
CID 162179051 has a molecular weight of 4231.92 g/mol, XLogP of 38.18, 7 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162179051 is sourced from PubChem (CID 162179051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).