CID 161090743

C35H36IrNO3- — CID 161090743

IUPAC—
SMILESCC(C)CC(=O)C=C(O)CC(C)C.Cc1cccc(-c2cnc3c(c2)-c2ccccc2Oc2ccc[c-]c2-3)c1.[Ir]
InChIInChI=1S/C24H16NO.C11H20O2.Ir/c1-16-7-6-8-17(13-16)18-14-21-19-9-2-4-11-22(19)26-23-12-5-3-10-20(23)24(21)25-15-18;1-8(2)5-10(12)7-11(13)6-9(3)4;/h2-9,11-15H,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;
InChIKeyUUXDNPCQDWALSY-UHFFFAOYSA-N
MW710.89 g/mol
LogP9.38
Rot. Bonds6

About CID 161090743

CID 161090743 (PubChem CID 161090743) has the molecular formula C35H36IrNO3- and a molecular weight of 710.89 g/mol.

Molecular Properties

Compound NameCID 161090743
PubChem CID161090743
Molecular FormulaC35H36IrNO3-
Molecular Weight710.89 g/mol
Exact Mass711.23
IUPAC Name—
SMILESCC(C)CC(=O)C=C(O)CC(C)C.Cc1cccc(-c2cnc3c(c2)-c2ccccc2Oc2ccc[c-]c2-3)c1.[Ir]
InChIInChI=1S/C24H16NO.C11H20O2.Ir/c1-16-7-6-8-17(13-16)18-14-21-19-9-2-4-11-22(19)26-23-12-5-3-10-20(23)24(21)25-15-18;1-8(2)5-10(12)7-11(13)6-9(3)4;/h2-9,11-15H,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;
InChIKeyUUXDNPCQDWALSY-UHFFFAOYSA-N
XLogP9.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 59.38
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 161090743 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 162474247
CID 162474247
CID 162474253
CID 162474253
CID 140800370
CID 140800370
CID 162474267
CID 162474267
CID 162474423
CID 162474423
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627662
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
2-(5-fluoro-2-methylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627675
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 160744997
5-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]isoquinolin-11-one;5-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-c]isoquinolin-7-one;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);9-methyl-5-phenylindeno[2,1-c]isoquinolin-7-one;5-phenylindeno[1,2-c]isoquinolin-11-one
CID 160725517
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide
CID 172504440

Frequently Asked Questions

What is the IUPAC name of CID 161090743?
The IUPAC name of CID 161090743 (CID 161090743) is not available.
What is the SMILES notation for CID 161090743?
The canonical SMILES for CID 161090743 is CC(C)CC(=O)C=C(O)CC(C)C.Cc1cccc(-c2cnc3c(c2)-c2ccccc2Oc2ccc[c-]c2-3)c1.[Ir].
What is the InChIKey of CID 161090743?
The InChIKey is UUXDNPCQDWALSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C11H20O2.Ir/c1-16-7-6-8-17(13-16)18-14-21-19-9-2-4-11-22(19)26-23-12-5-3-10-20(23)24(21)25-15-18;1-8(2)5-10(12)7-11(13)6-9(3)4;/h2-9,11-15H,1H3;7-9,12H,5-6H2,1-4H3;/q-1;;.
What are the key properties of CID 161090743?
CID 161090743 has a molecular weight of 710.89 g/mol, XLogP of 9.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161090743 is sourced from PubChem (CID 161090743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).