CID 158159911

C204H146F6Ir12N12O2S2-12 — CID 158159911

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]cc(C(F)(F)F)c2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C19H12F4N.C19H12N.C18H13FN.2C17H14N.C16H11FN.C16H12N.2C15H10N.2C13H8NS.C5H8O2.12Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-18(2)12-5-3-4-10-8-9-24-17(14(10)12)11-6-7-13(19(21,22)23)16(20)15(11)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-15H;3-5,7-9H,1-2H3;1-9,11-13H;3-5,7-10H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;2*1-8H;3,6H,1-2H3;;;;;;;;;;;;/q12*-1;;;;;;;;;;;;;
InChIKeyLVPCIGSIXZSUBH-UHFFFAOYSA-N
MW5282.22 g/mol
LogP52.94
Rot. Bonds12

About CID 158159911

CID 158159911 (PubChem CID 158159911) has the molecular formula C204H146F6Ir12N12O2S2-12 and a molecular weight of 5282.22 g/mol.

Molecular Properties

Compound NameCID 158159911
PubChem CID158159911
Molecular FormulaC204H146F6Ir12N12O2S2-12
Molecular Weight5282.22 g/mol
Exact Mass5288.67
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]cc(C(F)(F)F)c2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C21H14N.C19H12F4N.C19H12N.C18H13FN.2C17H14N.C16H11FN.C16H12N.2C15H10N.2C13H8NS.C5H8O2.12Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-18(2)12-5-3-4-10-8-9-24-17(14(10)12)11-6-7-13(19(21,22)23)16(20)15(11)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-15H;3-5,7-9H,1-2H3;1-9,11-13H;3-5,7-10H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;2*1-8H;3,6H,1-2H3;;;;;;;;;;;;/q12*-1;;;;;;;;;;;;;
InChIKeyLVPCIGSIXZSUBH-UHFFFAOYSA-N
XLogP52.94
TPSA191.98 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005282.22
LogP ≤ 552.94
H-Bond Donors ≤ 51
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 158159911?
The IUPAC name of CID 158159911 (CID 158159911) is not available.
What is the SMILES notation for CID 158159911?
The canonical SMILES for CID 158159911 is CC(=O)C=C(C)O.CC1(C)c2c([c-]cc(C(F)(F)F)c2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1c[c-]c(-c2nccc3ccccc23)cc1C.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2nccc3ccccc23)c1.Cc1cnc(-c2[c-]ccc3ccccc23)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158159911?
The InChIKey is LVPCIGSIXZSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N.C19H12F4N.C19H12N.C18H13FN.2C17H14N.C16H11FN.C16H12N.2C15H10N.2C13H8NS.C5H8O2.12Ir/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-18(2)12-5-3-4-10-8-9-24-17(14(10)12)11-6-7-13(19(21,22)23)16(20)15(11)18;1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-12-10-17(18-11-13(12)2)16-9-5-7-14-6-3-4-8-15(14)16;1-12-7-8-15(11-13(12)2)17-16-6-4-3-5-14(16)9-10-18-17;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;;;;;;;;;;/h1-11,13-15H;3-5,7-9H,1-2H3;1-9,11-13H;3-5,7-10H,1-2H3;3-8,10-11H,1-2H3;3-7,9-11H,1-2H3;2-5,7-10H,1H3;2-6,8-11H,1H3;1-8,10-11H;1-7,9-11H;2*1-8H;3,6H,1-2H3;;;;;;;;;;;;/q12*-1;;;;;;;;;;;;;.
What are the key properties of CID 158159911?
CID 158159911 has a molecular weight of 5282.22 g/mol, XLogP of 52.94, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158159911 is sourced from PubChem (CID 158159911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).