CID 165170279

C30H30IrNO4S- — CID 165170279

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir]
InChIInChI=1S/C19H10NO2S.C11H20O2.Ir/c21-23(22)16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXMSGWFNLHFEXKX-HXIBTQJOSA-N
MW692.86 g/mol
LogP7.09
Rot. Bonds1

About CID 165170279

CID 165170279 (PubChem CID 165170279) has the molecular formula C30H30IrNO4S- and a molecular weight of 692.86 g/mol.

Molecular Properties

Compound NameCID 165170279
PubChem CID165170279
Molecular FormulaC30H30IrNO4S-
Molecular Weight692.86 g/mol
Exact Mass693.15
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir]
InChIInChI=1S/C19H10NO2S.C11H20O2.Ir/c21-23(22)16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXMSGWFNLHFEXKX-HXIBTQJOSA-N
XLogP7.09
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

CID 165170264
CID 165170264
CID 165170389
CID 165170389
CID 165170330
CID 165170330
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
CID 165170354
CID 165170354
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
CID 176880876
CID 176880876
CID 176880737
CID 176880737
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6,6,8,8-tetramethyl-7-phenyl-1-phenyl-7H-cyclopenta[g]isoquinoline
CID 162503637
CID 165170371
CID 165170371

Frequently Asked Questions

What is the IUPAC name of CID 165170279?
The IUPAC name of CID 165170279 (CID 165170279) is not available.
What is the SMILES notation for CID 165170279?
The canonical SMILES for CID 165170279 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1(=O)c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir].
What is the InChIKey of CID 165170279?
The InChIKey is XMSGWFNLHFEXKX-HXIBTQJOSA-N. The full InChI is InChI=1S/C19H10NO2S.C11H20O2.Ir/c21-23(22)16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-11H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 165170279?
CID 165170279 has a molecular weight of 692.86 g/mol, XLogP of 7.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170279 is sourced from PubChem (CID 165170279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).