CID 157110314

C152H122F3Ir3N11O4 — CID 157110314

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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.3Ir/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;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;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;1-13H,14H2;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;;;/q3*+1;3*-1;+1;-1;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;
InChIKeyYGTHSJFMACRAHM-OZLOWTIDSA-N
MW2808.41 g/mol
LogP34.22
Rot. Bonds8

About CID 157110314

CID 157110314 (PubChem CID 157110314) has the molecular formula C152H122F3Ir3N11O4 and a molecular weight of 2808.41 g/mol.

Molecular Properties

Compound NameCID 157110314
PubChem CID157110314
Molecular FormulaC152H122F3Ir3N11O4
Molecular Weight2808.41 g/mol
Exact Mass2808.90
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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.3Ir/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;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;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;1-13H,14H2;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;;;/q3*+1;3*-1;+1;-1;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;
InChIKeyYGTHSJFMACRAHM-OZLOWTIDSA-N
XLogP34.22
TPSA155.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002808.41
LogP ≤ 534.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 157110314?
The IUPAC name of CID 157110314 (CID 157110314) is not available.
What is the SMILES notation for CID 157110314?
The canonical SMILES for CID 157110314 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].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.
What is the InChIKey of CID 157110314?
The InChIKey is YGTHSJFMACRAHM-OZLOWTIDSA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C20H15N2.C18H14N.C16H9F3N.C15H10N.2C12H10N.2C5H8O2.3Ir/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;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;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;1-13H,14H2;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;;;/q3*+1;3*-1;+1;-1;;;;;/i;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;.
What are the key properties of CID 157110314?
CID 157110314 has a molecular weight of 2808.41 g/mol, XLogP of 34.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157110314 is sourced from PubChem (CID 157110314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).