CID 160799576

C136H128Ir4N8O8S4-4 — CID 160799576

IUPAC—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13
InChIInChI=1S/2C25H13N2S.2C21H11N2S.4C11H20O2.4Ir/c2*1-2-7-16-15(6-1)12-13-26-23(16)22-14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(24(18)19)25(20)28-22;2*1-2-10-18-13(6-1)14-7-5-8-15-16-12-19(17-9-3-4-11-22-17)24-21(16)23(18)20(14)15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h2*1-13H;2*1-11H;2*7,12H,1-6H3;2*7-9,12H,5-6H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyYRFMBOQVJLAZGW-UHFFFAOYSA-N
MW2899.70 g/mol
LogP37.70
Rot. Bonds16

About CID 160799576

CID 160799576 (PubChem CID 160799576) has the molecular formula C136H128Ir4N8O8S4-4 and a molecular weight of 2899.70 g/mol.

Molecular Properties

Compound NameCID 160799576
PubChem CID160799576
Molecular FormulaC136H128Ir4N8O8S4-4
Molecular Weight2899.70 g/mol
Exact Mass2900.73
IUPAC Name—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13
InChIInChI=1S/2C25H13N2S.2C21H11N2S.4C11H20O2.4Ir/c2*1-2-7-16-15(6-1)12-13-26-23(16)22-14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(24(18)19)25(20)28-22;2*1-2-10-18-13(6-1)14-7-5-8-15-16-12-19(17-9-3-4-11-22-17)24-21(16)23(18)20(14)15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h2*1-13H;2*1-11H;2*7,12H,1-6H3;2*7-9,12H,5-6H2,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyYRFMBOQVJLAZGW-UHFFFAOYSA-N
XLogP37.70
TPSA218.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002899.70
LogP ≤ 537.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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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Related Compounds

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CID 158559309
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum;1-(6H-thieno[3,2-b]thiophen-6-id-5-yl)isoquinoline
CID 176774592
CID 158838254
CID 158838254
CID 162474423
CID 162474423
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
9-ethyl-1-phenylpyrido[3,4-b]indole;9-ethyl-2-phenylpyrido[2,3-b]indole;9-ethyl-3-phenylpyrido[3,4-b]indole;tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium)
CID 158916464
2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine;5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159042752
3,6-dipyridin-2-yl-2,5-dihydropyrazine-2,5-diide;bis((Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);platinum
CID 177296338
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 157492358
CID 164814840
CID 164814840
CID 162485878
CID 162485878
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349

Frequently Asked Questions

What is the IUPAC name of CID 160799576?
The IUPAC name of CID 160799576 (CID 160799576) is not available.
What is the SMILES notation for CID 160799576?
The canonical SMILES for CID 160799576 is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2ccccn2)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13.[c-]1c(-c2nccc3ccccc23)sc2c1c1cccc3c4ccccc4n2c13.
What is the InChIKey of CID 160799576?
The InChIKey is YRFMBOQVJLAZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H13N2S.2C21H11N2S.4C11H20O2.4Ir/c2*1-2-7-16-15(6-1)12-13-26-23(16)22-14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(24(18)19)25(20)28-22;2*1-2-10-18-13(6-1)14-7-5-8-15-16-12-19(17-9-3-4-11-22-17)24-21(16)23(18)20(14)15;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h2*1-13H;2*1-11H;2*7,12H,1-6H3;2*7-9,12H,5-6H2,1-4H3;;;;/q4*-1;;;;;;;;.
What are the key properties of CID 160799576?
CID 160799576 has a molecular weight of 2899.70 g/mol, XLogP of 37.70, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160799576 is sourced from PubChem (CID 160799576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).