CID 162261657

C205H160F9Ir8N18O6-11 — CID 162261657

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C25H21N2.2C24H19N2.C20H16NO2.C19H12N.3C18H13FN.C11H8N.2C9H5F3N3.2C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;2*1-19-13-15-22(16-14-19)26(21-9-3-2-4-10-21)23-11-7-8-20(18-23)24-12-5-6-17-25-24;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;2*2-7,9-18H,1H3;3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;2*3,6H,1-2H3;;;;;;;;/q11*-1;;;;;;;;;;
InChIKeyCOAHINMHVXNEBK-UHFFFAOYSA-N
MW4680.37 g/mol
LogP50.54
Rot. Bonds18

About CID 162261657

CID 162261657 (PubChem CID 162261657) has the molecular formula C205H160F9Ir8N18O6-11 and a molecular weight of 4680.37 g/mol.

Molecular Properties

Compound NameCID 162261657
PubChem CID162261657
Molecular FormulaC205H160F9Ir8N18O6-11
Molecular Weight4680.37 g/mol
Exact Mass4683.97
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C25H21N2.2C24H19N2.C20H16NO2.C19H12N.3C18H13FN.C11H8N.2C9H5F3N3.2C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;2*1-19-13-15-22(16-14-19)26(21-9-3-2-4-10-21)23-11-7-8-20(18-23)24-12-5-6-17-25-24;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;2*2-7,9-18H,1H3;3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;2*3,6H,1-2H3;;;;;;;;/q11*-1;;;;;;;;;;
InChIKeyCOAHINMHVXNEBK-UHFFFAOYSA-N
XLogP50.54
TPSA298.55 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004680.37
LogP ≤ 550.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162261657?
The IUPAC name of CID 162261657 (CID 162261657) is not available.
What is the SMILES notation for CID 162261657?
The canonical SMILES for CID 162261657 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(N(c2ccccc2)c2cc[c-]c(-c3ccccn3)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of CID 162261657?
The InChIKey is COAHINMHVXNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.2C24H19N2.C20H16NO2.C19H12N.3C18H13FN.C11H8N.2C9H5F3N3.2C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;2*1-19-13-15-22(16-14-19)26(21-9-3-2-4-10-21)23-11-7-8-20(18-23)24-12-5-6-17-25-24;1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;2*2-7,9-18H,1H3;3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-6,8-9H;2*1-5H;2*3,6H,1-2H3;;;;;;;;/q11*-1;;;;;;;;;;.
What are the key properties of CID 162261657?
CID 162261657 has a molecular weight of 4680.37 g/mol, XLogP of 50.54, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162261657 is sourced from PubChem (CID 162261657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).