CID 160744009

C111H66F19Ir6N15OS2-6 — CID 160744009

IUPAC—
SMILESCC(c1ccc2c(c1)c1ccc[c-]c1c1nc3sccc3n21)C(F)(F)F.CCc1nc2nc3c4[c-]cccc4c4c(F)cccc4n3c2o1.Cc1cccc(C)c1-c1cnc2c3[c-]cc(C(F)(F)F)cc3c3cc(CC(C)(C)C)sc3n12.Fc1[c-]n2c3ncc(F)c(F)c3c3c(F)c(F)c(F)c(F)c3c2c1F.Fc1ccc2c3c4c(c[c-]c3c3nccn3c2c1F)CCCC4.Fc1nc2c3[c-]cccc3n3cncc3n2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24F3N2S.C20H12F3N2S.C19H13F2N2.C18H11FN3O.C15HF8N2.C12H5F2N4.6Ir/c1-15-7-6-8-16(2)23(15)22-14-31-24-19-10-9-17(27(28,29)30)11-20(19)21-12-18(13-26(3,4)5)33-25(21)32(22)24;1-11(20(21,22)23)12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-24-19-17(25(16)18)8-9-26-19;20-15-8-7-13-16-12-4-2-1-3-11(12)5-6-14(16)19-22-9-10-23(19)18(13)17(15)21;1-2-14-20-16-18(23-14)22-13-9-5-8-12(19)15(13)10-6-3-4-7-11(10)17(22)21-16;16-3-1-24-15-7(8(3)18)5-6(11(21)13(23)12(22)10(5)20)14-9(19)4(17)2-25(14)15;13-10-11(14)18-9-5-15-6-17(9)8-4-2-1-3-7(8)12(18)16-10;;;;;;/h6-9,11-12,14H,13H2,1-5H3;2-4,6-11H,1H3;5,7-10H,1-4H2;3-6,8-9H,2H2,1H3;1H;1-2,4-6H;;;;;;/q6*-1;;;;;;
InChIKeyPGVJJQJRDWBAIM-UHFFFAOYSA-N
MW3204.25 g/mol
LogP30.35
Rot. Bonds4

About CID 160744009

CID 160744009 (PubChem CID 160744009) has the molecular formula C111H66F19Ir6N15OS2-6 and a molecular weight of 3204.25 g/mol.

Molecular Properties

Compound NameCID 160744009
PubChem CID160744009
Molecular FormulaC111H66F19Ir6N15OS2-6
Molecular Weight3204.25 g/mol
Exact Mass3207.25
IUPAC Name—
SMILESCC(c1ccc2c(c1)c1ccc[c-]c1c1nc3sccc3n21)C(F)(F)F.CCc1nc2nc3c4[c-]cccc4c4c(F)cccc4n3c2o1.Cc1cccc(C)c1-c1cnc2c3[c-]cc(C(F)(F)F)cc3c3cc(CC(C)(C)C)sc3n12.Fc1[c-]n2c3ncc(F)c(F)c3c3c(F)c(F)c(F)c(F)c3c2c1F.Fc1ccc2c3c4c(c[c-]c3c3nccn3c2c1F)CCCC4.Fc1nc2c3[c-]cccc3n3cncc3n2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H24F3N2S.C20H12F3N2S.C19H13F2N2.C18H11FN3O.C15HF8N2.C12H5F2N4.6Ir/c1-15-7-6-8-16(2)23(15)22-14-31-24-19-10-9-17(27(28,29)30)11-20(19)21-12-18(13-26(3,4)5)33-25(21)32(22)24;1-11(20(21,22)23)12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-24-19-17(25(16)18)8-9-26-19;20-15-8-7-13-16-12-4-2-1-3-11(12)5-6-14(16)19-22-9-10-23(19)18(13)17(15)21;1-2-14-20-16-18(23-14)22-13-9-5-8-12(19)15(13)10-6-3-4-7-11(10)17(22)21-16;16-3-1-24-15-7(8(3)18)5-6(11(21)13(23)12(22)10(5)20)14-9(19)4(17)2-25(14)15;13-10-11(14)18-9-5-15-6-17(9)8-4-2-1-3-7(8)12(18)16-10;;;;;;/h6-9,11-12,14H,13H2,1-5H3;2-4,6-11H,1H3;5,7-10H,1-4H2;3-6,8-9H,2H2,1H3;1H;1-2,4-6H;;;;;;/q6*-1;;;;;;
InChIKeyPGVJJQJRDWBAIM-UHFFFAOYSA-N
XLogP30.35
TPSA147.13 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003204.25
LogP ≤ 530.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160744009?
The IUPAC name of CID 160744009 (CID 160744009) is not available.
What is the SMILES notation for CID 160744009?
The canonical SMILES for CID 160744009 is CC(c1ccc2c(c1)c1ccc[c-]c1c1nc3sccc3n21)C(F)(F)F.CCc1nc2nc3c4[c-]cccc4c4c(F)cccc4n3c2o1.Cc1cccc(C)c1-c1cnc2c3[c-]cc(C(F)(F)F)cc3c3cc(CC(C)(C)C)sc3n12.Fc1[c-]n2c3ncc(F)c(F)c3c3c(F)c(F)c(F)c(F)c3c2c1F.Fc1ccc2c3c4c(c[c-]c3c3nccn3c2c1F)CCCC4.Fc1nc2c3[c-]cccc3n3cncc3n2c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 160744009?
The InChIKey is PGVJJQJRDWBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N2S.C20H12F3N2S.C19H13F2N2.C18H11FN3O.C15HF8N2.C12H5F2N4.6Ir/c1-15-7-6-8-16(2)23(15)22-14-31-24-19-10-9-17(27(28,29)30)11-20(19)21-12-18(13-26(3,4)5)33-25(21)32(22)24;1-11(20(21,22)23)12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-24-19-17(25(16)18)8-9-26-19;20-15-8-7-13-16-12-4-2-1-3-11(12)5-6-14(16)19-22-9-10-23(19)18(13)17(15)21;1-2-14-20-16-18(23-14)22-13-9-5-8-12(19)15(13)10-6-3-4-7-11(10)17(22)21-16;16-3-1-24-15-7(8(3)18)5-6(11(21)13(23)12(22)10(5)20)14-9(19)4(17)2-25(14)15;13-10-11(14)18-9-5-15-6-17(9)8-4-2-1-3-7(8)12(18)16-10;;;;;;/h6-9,11-12,14H,13H2,1-5H3;2-4,6-11H,1H3;5,7-10H,1-4H2;3-6,8-9H,2H2,1H3;1H;1-2,4-6H;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 160744009?
CID 160744009 has a molecular weight of 3204.25 g/mol, XLogP of 30.35, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160744009 is sourced from PubChem (CID 160744009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).