CID 165170264

C31H33IrN2O4S- — CID 165170264

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3(=O)=O)c(C)n1.[Ir]
InChIInChI=1S/C20H13N2O2S.C11H20O2.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)25(23,24)18(19(13)20)10-15(16)12(2)22-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-4,6-10H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUPRSZXCIEPYWAQ-HXIBTQJOSA-N
MW721.90 g/mol
LogP7.10
Rot. Bonds1

About CID 165170264

CID 165170264 (PubChem CID 165170264) has the molecular formula C31H33IrN2O4S- and a molecular weight of 721.90 g/mol.

Molecular Properties

Compound NameCID 165170264
PubChem CID165170264
Molecular FormulaC31H33IrN2O4S-
Molecular Weight721.90 g/mol
Exact Mass722.18
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3(=O)=O)c(C)n1.[Ir]
InChIInChI=1S/C20H13N2O2S.C11H20O2.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)25(23,24)18(19(13)20)10-15(16)12(2)22-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-4,6-10H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUPRSZXCIEPYWAQ-HXIBTQJOSA-N
XLogP7.10
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 176881118
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CID 168852667
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
4,7-dimethyl-1-(2-methylbenzene-6-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58892506
CID 176880737
CID 176880737
CID 176881060
CID 176881060
CID 165170192
CID 165170192
CID 165170283
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CID 176880998
CID 176880998

Frequently Asked Questions

What is the IUPAC name of CID 165170264?
The IUPAC name of CID 165170264 (CID 165170264) is not available.
What is the SMILES notation for CID 165170264?
The canonical SMILES for CID 165170264 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3(=O)=O)c(C)n1.[Ir].
What is the InChIKey of CID 165170264?
The InChIKey is UPRSZXCIEPYWAQ-HXIBTQJOSA-N. The full InChI is InChI=1S/C20H13N2O2S.C11H20O2.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)25(23,24)18(19(13)20)10-15(16)12(2)22-11;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-4,6-10H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 165170264?
CID 165170264 has a molecular weight of 721.90 g/mol, XLogP of 7.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170264 is sourced from PubChem (CID 165170264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).