CID 176814932

C57H53IrN3O-2 — CID 176814932

IUPAC—
SMILESCc1cc(C(C)C)c(-n2c(-c3[c-]cccc3)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C26H27N2.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-17(2)21-15-19(5)16-22(18(3)4)25(21)28-24-14-10-9-13-23(24)27-26(28)20-11-7-6-8-12-20;/h5-10,12-16,18H,17H2,1-4H3;6-11,13-18H,1-5H3;/q2*-1;/i1D3,17D2;;
InChIKeyJJCXKNLBSLBRHT-SWTWTNFSSA-N
MW993.32 g/mol
LogP15.70
Rot. Bonds7

About CID 176814932

CID 176814932 (PubChem CID 176814932) has the molecular formula C57H53IrN3O-2 and a molecular weight of 993.32 g/mol.

Molecular Properties

Compound NameCID 176814932
PubChem CID176814932
Molecular FormulaC57H53IrN3O-2
Molecular Weight993.32 g/mol
Exact Mass993.41
IUPAC Name—
SMILESCc1cc(C(C)C)c(-n2c(-c3[c-]cccc3)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C31H26NO.C26H27N2.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-17(2)21-15-19(5)16-22(18(3)4)25(21)28-24-14-10-9-13-23(24)27-26(28)20-11-7-6-8-12-20;/h5-10,12-16,18H,17H2,1-4H3;6-11,13-18H,1-5H3;/q2*-1;/i1D3,17D2;;
InChIKeyJJCXKNLBSLBRHT-SWTWTNFSSA-N
XLogP15.70
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.32
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 176814932 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 176814998
CID 176814998
CID 176814972
CID 176814972
CID 176814788
CID 176814788
CID 156658638
CID 156658638
CID 171461561
CID 171461561
CID 176865627
CID 176865627
CID 153490160
CID 153490160
CID 156659672
CID 156659672
CID 171461717
CID 171461717
CID 176623932
CID 176623932
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221
CID 176623969
CID 176623969

Frequently Asked Questions

What is the IUPAC name of CID 176814932?
The IUPAC name of CID 176814932 (CID 176814932) is not available.
What is the SMILES notation for CID 176814932?
The canonical SMILES for CID 176814932 is Cc1cc(C(C)C)c(-n2c(-c3[c-]cccc3)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 176814932?
The InChIKey is JJCXKNLBSLBRHT-SWTWTNFSSA-N. The full InChI is InChI=1S/C31H26NO.C26H27N2.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-17(2)21-15-19(5)16-22(18(3)4)25(21)28-24-14-10-9-13-23(24)27-26(28)20-11-7-6-8-12-20;/h5-10,12-16,18H,17H2,1-4H3;6-11,13-18H,1-5H3;/q2*-1;/i1D3,17D2;;.
What are the key properties of CID 176814932?
CID 176814932 has a molecular weight of 993.32 g/mol, XLogP of 15.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176814932 is sourced from PubChem (CID 176814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).