CID 159172518

C148H122F6Ir6N11O5-7 — CID 159172518

IUPAC—
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.FC(F)(F)C1=NC(c2[c-]cccc2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C31H21N2.C25H21N2O.C22H16N.C19H15FN.C15H10N.C11H6F2N.C11H20O2.C9H5F3N3.C5H8O2.6Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-19-9-11-21(12-10-19)27(22-13-15-24(28-2)16-14-22)23-7-5-6-20(18-23)25-8-3-4-17-26-25;1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;2-9,11-15H,1H3;4-7,9-10H,1-3H3;1-7,9-11H;1-4,6-7H;7,12H,1-6H3;1-4,7H;3,6H,1-2H3;;;;;;/q6*-1;;-1;;;;;;;
InChIKeyQGVLDHZBRMCNAG-UHFFFAOYSA-N
MW3401.97 g/mol
LogP38.68
Rot. Bonds16

About CID 159172518

CID 159172518 (PubChem CID 159172518) has the molecular formula C148H122F6Ir6N11O5-7 and a molecular weight of 3401.97 g/mol.

Molecular Properties

Compound NameCID 159172518
PubChem CID159172518
Molecular FormulaC148H122F6Ir6N11O5-7
Molecular Weight3401.97 g/mol
Exact Mass3404.73
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.FC(F)(F)C1=NC(c2[c-]cccc2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C31H21N2.C25H21N2O.C22H16N.C19H15FN.C15H10N.C11H6F2N.C11H20O2.C9H5F3N3.C5H8O2.6Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-19-9-11-21(12-10-19)27(22-13-15-24(28-2)16-14-22)23-7-5-6-20(18-23)25-8-3-4-17-26-25;1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;2-9,11-15H,1H3;4-7,9-10H,1-3H3;1-7,9-11H;1-4,6-7H;7,12H,1-6H3;1-4,7H;3,6H,1-2H3;;;;;;/q6*-1;;-1;;;;;;;
InChIKeyQGVLDHZBRMCNAG-UHFFFAOYSA-N
XLogP38.68
TPSA204.73 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003401.97
LogP ≤ 538.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159172518?
The IUPAC name of CID 159172518 (CID 159172518) is not available.
What is the SMILES notation for CID 159172518?
The canonical SMILES for CID 159172518 is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1c[c-]c2c(c1F)C(C)(C)c1cccc3ccnc-2c13.Cc1cccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)c1.FC(F)(F)C1=NC(c2[c-]cccc2)N=N1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(N(c2cccc3ccccc23)c2cccc3ccccc23)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159172518?
The InChIKey is QGVLDHZBRMCNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N2.C25H21N2O.C22H16N.C19H15FN.C15H10N.C11H6F2N.C11H20O2.C9H5F3N3.C5H8O2.6Ir/c1-3-16-27-23(10-1)12-8-19-30(27)33(31-20-9-13-24-11-2-4-17-28(24)31)26-15-7-14-25(22-26)29-18-5-6-21-32-29;1-19-9-11-21(12-10-19)27(22-13-15-24(28-2)16-14-22)23-7-5-6-20(18-23)25-8-3-4-17-26-25;1-16-6-4-8-18(14-16)19-9-5-10-20(15-19)22-21-11-3-2-7-17(21)12-13-23-22;1-11-7-8-13-16(17(11)20)19(2,3)14-6-4-5-12-9-10-21-18(13)15(12)14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;10-9(11,12)8-13-7(14-15-8)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;;;;;/h1-13,15-22H;3-5,7-18H,1-2H3;2-9,11-15H,1H3;4-7,9-10H,1-3H3;1-7,9-11H;1-4,6-7H;7,12H,1-6H3;1-4,7H;3,6H,1-2H3;;;;;;/q6*-1;;-1;;;;;;;.
What are the key properties of CID 159172518?
CID 159172518 has a molecular weight of 3401.97 g/mol, XLogP of 38.68, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159172518 is sourced from PubChem (CID 159172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).