CID 164814733

C29H24IrNO2Se- — CID 164814733

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.[Ir]
InChIInChI=1S/C24H16NSe.C5H8O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-4(6)3-5(2)7;/h3-10,12-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNRGBXALQEGCQHN-LWFKIUJUSA-N
MW689.69 g/mol
LogP6.74
Rot. Bonds1

About CID 164814733

CID 164814733 (PubChem CID 164814733) has the molecular formula C29H24IrNO2Se- and a molecular weight of 689.69 g/mol.

Molecular Properties

Compound NameCID 164814733
PubChem CID164814733
Molecular FormulaC29H24IrNO2Se-
Molecular Weight689.69 g/mol
Exact Mass691.06
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.[Ir]
InChIInChI=1S/C24H16NSe.C5H8O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-4(6)3-5(2)7;/h3-10,12-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNRGBXALQEGCQHN-LWFKIUJUSA-N
XLogP6.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 56.74
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 164814733 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 164814380
CID 164814380
CID 164814725
CID 164814725
CID 164814872
CID 164814872
CID 59522714
CID 59522714
CID 165170354
CID 165170354
CID 164815148
CID 164815148
CID 164815167
CID 164815167
4-hydroxypent-3-en-2-one;1-indol-1-id-2-ylisoquinoline;iridium
CID 163765492
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
16,16-dimethyl-24-selena-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaene
CID 164814707
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234

Frequently Asked Questions

What is the IUPAC name of CID 164814733?
The IUPAC name of CID 164814733 (CID 164814733) is not available.
What is the SMILES notation for CID 164814733?
The canonical SMILES for CID 164814733 is CC(=O)/C=C(/C)O.CC1(C)c2c([c-]cc3ccccc23)-c2nccc3[se]c4cccc1c4c23.[Ir].
What is the InChIKey of CID 164814733?
The InChIKey is NRGBXALQEGCQHN-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H16NSe.C5H8O2.Ir/c1-24(2)17-8-5-9-18-20(17)21-19(26-18)12-13-25-23(21)16-11-10-14-6-3-4-7-15(14)22(16)24;1-4(6)3-5(2)7;/h3-10,12-13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164814733?
CID 164814733 has a molecular weight of 689.69 g/mol, XLogP of 6.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814733 is sourced from PubChem (CID 164814733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).