CID 164748402

C38H47IrN2O2- — CID 164748402

IUPAC—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3ncccc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-14-21-15(7-6-9-26-21)12-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUDJGNUFVOKDXQM-DZTQYQPZSA-N
MW756.02 g/mol
LogP10.05
Rot. Bonds7

About CID 164748402

CID 164748402 (PubChem CID 164748402) has the molecular formula C38H47IrN2O2- and a molecular weight of 756.02 g/mol.

Molecular Properties

Compound NameCID 164748402
PubChem CID164748402
Molecular FormulaC38H47IrN2O2-
Molecular Weight756.02 g/mol
Exact Mass756.33
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3ncccc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-14-21-15(7-6-9-26-21)12-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUDJGNUFVOKDXQM-DZTQYQPZSA-N
XLogP10.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 510.05
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 164748402 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 164748406
CID 164748406
CID 164748577
CID 164748577
CID 164749045
CID 164749045
CID 164749210
CID 164749210
CID 176881043
CID 176881043
CID 165170297
CID 165170297
CID 164749066
CID 164749066
CID 164815506
CID 164815506
CID 164814896
CID 164814896
CID 164814576
CID 164814576
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006

Frequently Asked Questions

What is the IUPAC name of CID 164748402?
The IUPAC name of CID 164748402 (CID 164748402) is not available.
What is the SMILES notation for CID 164748402?
The canonical SMILES for CID 164748402 is CC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3ncccc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748402?
The InChIKey is UDJGNUFVOKDXQM-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-14-21-15(7-6-9-26-21)12-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748402?
CID 164748402 has a molecular weight of 756.02 g/mol, XLogP of 10.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748402 is sourced from PubChem (CID 164748402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).