CID 164814859

C35H36IrNO3- — CID 164814859

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccccc3[c-]c2-c2nccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C24H16NO.C11H20O2.Ir/c1-24(2)17-8-5-9-19-21(17)22-20(26-19)10-11-25-23(22)16-12-14-6-3-4-7-15(14)13-18(16)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyWGANGMUDJNAZEH-HXIBTQJOSA-N
MW710.89 g/mol
LogP9.33
Rot. Bonds1

About CID 164814859

CID 164814859 (PubChem CID 164814859) has the molecular formula C35H36IrNO3- and a molecular weight of 710.89 g/mol.

Molecular Properties

Compound NameCID 164814859
PubChem CID164814859
Molecular FormulaC35H36IrNO3-
Molecular Weight710.89 g/mol
Exact Mass711.23
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccccc3[c-]c2-c2nccc3oc4cccc1c4c23.[Ir]
InChIInChI=1S/C24H16NO.C11H20O2.Ir/c1-24(2)17-8-5-9-19-21(17)22-20(26-19)10-11-25-23(22)16-12-14-6-3-4-7-15(14)13-18(16)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyWGANGMUDJNAZEH-HXIBTQJOSA-N
XLogP9.33
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze CID 164814859 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164814840
CID 164814840
CID 176881118
CID 176881118
CID 176880998
CID 176880998
CID 176880737
CID 176880737
CID 176880876
CID 176880876
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 170678296
CID 176881043
CID 176881043
CID 164814679
CID 164814679
CID 176851450
CID 176851450
CID 176881060
CID 176881060
CID 164814896
CID 164814896
CID 164814380
CID 164814380

Frequently Asked Questions

What is the IUPAC name of CID 164814859?
The IUPAC name of CID 164814859 (CID 164814859) is not available.
What is the SMILES notation for CID 164814859?
The canonical SMILES for CID 164814859 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC1(C)c2cc3ccccc3[c-]c2-c2nccc3oc4cccc1c4c23.[Ir].
What is the InChIKey of CID 164814859?
The InChIKey is WGANGMUDJNAZEH-HXIBTQJOSA-N. The full InChI is InChI=1S/C24H16NO.C11H20O2.Ir/c1-24(2)17-8-5-9-19-21(17)22-20(26-19)10-11-25-23(22)16-12-14-6-3-4-7-15(14)13-18(16)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164814859?
CID 164814859 has a molecular weight of 710.89 g/mol, XLogP of 9.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814859 is sourced from PubChem (CID 164814859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).