CID 158426966

C151H120F3Ir4N11O4-2 — CID 158426966

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H21N2.C24H17N2.C19H13N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.4Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-8,10-14H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H,9H2;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q2*+1;4*-1;+1;-1;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;
InChIKeyCMZIWIZPWZFDNO-NNPYAMGISA-N
MW2986.60 g/mol
LogP34.77
Rot. Bonds9

About CID 158426966

CID 158426966 (PubChem CID 158426966) has the molecular formula C151H120F3Ir4N11O4-2 and a molecular weight of 2986.60 g/mol.

Molecular Properties

Compound NameCID 158426966
PubChem CID158426966
Molecular FormulaC151H120F3Ir4N11O4-2
Molecular Weight2986.60 g/mol
Exact Mass2987.85
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C25H21N2.C24H17N2.C19H13N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.4Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-8,10-14H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H,9H2;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q2*+1;4*-1;+1;-1;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;
InChIKeyCMZIWIZPWZFDNO-NNPYAMGISA-N
XLogP34.77
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002986.60
LogP ≤ 534.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158426966?
The IUPAC name of CID 158426966 (CID 158426966) is not available.
What is the SMILES notation for CID 158426966?
The canonical SMILES for CID 158426966 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1cccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of CID 158426966?
The InChIKey is CMZIWIZPWZFDNO-NNPYAMGISA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C19H13N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.4Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-2-8-16(9-3-1)19-20-13-14-21(19)18-12-6-10-15-7-4-5-11-17(15)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;1-8,10-14H;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;1-8H,9H2;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q2*+1;4*-1;+1;-1;;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;.
What are the key properties of CID 158426966?
CID 158426966 has a molecular weight of 2986.60 g/mol, XLogP of 34.77, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158426966 is sourced from PubChem (CID 158426966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).