CID 161343258

C244H201F2Ir12N16O17S-13 — CID 161343258

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cnc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H18N.C17H10NS.C16H8F2N.6C15H10N.2C14H9N2.C11H8N.C8H10O3.7C5H8O2.12Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;7*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-8,10-11H;1-4,6-9H;4*1-7,9-11H;2*1-6,8-11H;1-6,8-10H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;7*3,6H,1-2H3;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;
InChIKeyMLVXXKRGZAMTBE-UHFFFAOYSA-N
MW6006.05 g/mol
LogP58.16
Rot. Bonds21

About CID 161343258

CID 161343258 (PubChem CID 161343258) has the molecular formula C244H201F2Ir12N16O17S-13 and a molecular weight of 6006.05 g/mol.

Molecular Properties

Compound NameCID 161343258
PubChem CID161343258
Molecular FormulaC244H201F2Ir12N16O17S-13
Molecular Weight6006.05 g/mol
Exact Mass6012.07
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cnc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H18N.C17H10NS.C16H8F2N.6C15H10N.2C14H9N2.C11H8N.C8H10O3.7C5H8O2.12Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;7*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-8,10-11H;1-4,6-9H;4*1-7,9-11H;2*1-6,8-11H;1-6,8-10H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;7*3,6H,1-2H3;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;
InChIKeyMLVXXKRGZAMTBE-UHFFFAOYSA-N
XLogP58.16
TPSA521.71 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006006.05
LogP ≤ 558.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

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Frequently Asked Questions

What is the IUPAC name of CID 161343258?
The IUPAC name of CID 161343258 (CID 161343258) is not available.
What is the SMILES notation for CID 161343258?
The canonical SMILES for CID 161343258 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1cnc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of CID 161343258?
The InChIKey is MLVXXKRGZAMTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C19H18N.C17H10NS.C16H8F2N.6C15H10N.2C14H9N2.C11H8N.C8H10O3.7C5H8O2.12Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;4*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(9)8-6(10)3-2-4-7(8)11;7*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-8,10-11H;1-4,6-9H;4*1-7,9-11H;2*1-6,8-11H;1-6,8-10H;1-5,7-10H;1-6,8-9H;10H,2-4H2,1H3;7*3,6H,1-2H3;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 161343258?
CID 161343258 has a molecular weight of 6006.05 g/mol, XLogP of 58.16, 21 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161343258 is sourced from PubChem (CID 161343258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).