CID 162220643

C34H40NO2Pt- — CID 162220643

IUPAC—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.[Pt].[c-]1cccc2c1-c1nc3ccccc3cc1C13CCCC21CCC3
InChIInChI=1S/C23H20N.C11H20O2.Pt/c1-4-10-20-16(7-1)15-19-21(24-20)17-8-2-3-9-18(17)22-11-5-13-23(19,22)14-6-12-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,7,9-10,15H,5-6,11-14H2;7,12H,1-6H3;/q-1;;
InChIKeyXAVCWEOMSYZZFC-UHFFFAOYSA-N
MW689.78 g/mol
LogP8.65
Rot. Bonds1

About CID 162220643

CID 162220643 (PubChem CID 162220643) has the molecular formula C34H40NO2Pt- and a molecular weight of 689.78 g/mol.

Molecular Properties

Compound NameCID 162220643
PubChem CID162220643
Molecular FormulaC34H40NO2Pt-
Molecular Weight689.78 g/mol
Exact Mass689.27
IUPAC Name—
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.[Pt].[c-]1cccc2c1-c1nc3ccccc3cc1C13CCCC21CCC3
InChIInChI=1S/C23H20N.C11H20O2.Pt/c1-4-10-20-16(7-1)15-19-21(24-20)17-8-2-3-9-18(17)22-11-5-13-23(19,22)14-6-12-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,7,9-10,15H,5-6,11-14H2;7,12H,1-6H3;/q-1;;
InChIKeyXAVCWEOMSYZZFC-UHFFFAOYSA-N
XLogP8.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
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CID 164815199
CID 164815199
CID 164815434
CID 164815434
CID 164815303
CID 164815303
CID 158700467
CID 158700467
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507
CID 164814935
CID 164814935
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
CID 164814291
CID 164814291
CID 165170279
CID 165170279
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463391
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572

Frequently Asked Questions

What is the IUPAC name of CID 162220643?
The IUPAC name of CID 162220643 (CID 162220643) is not available.
What is the SMILES notation for CID 162220643?
The canonical SMILES for CID 162220643 is CC(C)(C)C(=O)C=C(O)C(C)(C)C.[Pt].[c-]1cccc2c1-c1nc3ccccc3cc1C13CCCC21CCC3.
What is the InChIKey of CID 162220643?
The InChIKey is XAVCWEOMSYZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N.C11H20O2.Pt/c1-4-10-20-16(7-1)15-19-21(24-20)17-8-2-3-9-18(17)22-11-5-13-23(19,22)14-6-12-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-4,7,9-10,15H,5-6,11-14H2;7,12H,1-6H3;/q-1;;.
What are the key properties of CID 162220643?
CID 162220643 has a molecular weight of 689.78 g/mol, XLogP of 8.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162220643 is sourced from PubChem (CID 162220643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).