CID 176624417

C55H56IrN2O-2 — CID 176624417

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C39H38NO.C16H18N.Ir/c1-25-24-40-35(22-32(25)27-13-15-39(16-14-27)19-17-38(2,3)18-20-39)31-10-6-9-30-34-21-28-12-11-26-7-4-5-8-29(26)33(28)23-36(34)41-37(30)31;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h4-9,11-12,21-24,27H,13-20H2,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,27D;1D3;
InChIKeyQZFIMSBRHLEQBD-FIMOSUOHSA-N
MW960.33 g/mol
LogP15.46
Rot. Bonds5

About CID 176624417

CID 176624417 (PubChem CID 176624417) has the molecular formula C55H56IrN2O-2 and a molecular weight of 960.33 g/mol.

Molecular Properties

Compound NameCID 176624417
PubChem CID176624417
Molecular FormulaC55H56IrN2O-2
Molecular Weight960.33 g/mol
Exact Mass960.45
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C39H38NO.C16H18N.Ir/c1-25-24-40-35(22-32(25)27-13-15-39(16-14-27)19-17-38(2,3)18-20-39)31-10-6-9-30-34-21-28-12-11-26-7-4-5-8-29(26)33(28)23-36(34)41-37(30)31;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h4-9,11-12,21-24,27H,13-20H2,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,27D;1D3;
InChIKeyQZFIMSBRHLEQBD-FIMOSUOHSA-N
XLogP15.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.33
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 176624417 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 176624334
CID 176624334
CID 176624387
CID 176624387
CID 169040326
CID 169040326
CID 176583782
CID 176583782
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-5-(trideuteriomethyl)pyridine
CID 176583641
CID 153490160
CID 153490160
CID 176756670
CID 176756670
CID 176623932
CID 176623932
CID 176583832
CID 176583832
CID 176651972
CID 176651972
CID 176623969
CID 176623969
CID 176846644
CID 176846644

Frequently Asked Questions

What is the IUPAC name of CID 176624417?
The IUPAC name of CID 176624417 (CID 176624417) is not available.
What is the SMILES notation for CID 176624417?
The canonical SMILES for CID 176624417 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CCC2(CCC(C)(C)CC2)CC1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C(C)(C)C.[Ir].
What is the InChIKey of CID 176624417?
The InChIKey is QZFIMSBRHLEQBD-FIMOSUOHSA-N. The full InChI is InChI=1S/C39H38NO.C16H18N.Ir/c1-25-24-40-35(22-32(25)27-13-15-39(16-14-27)19-17-38(2,3)18-20-39)31-10-6-9-30-34-21-28-12-11-26-7-4-5-8-29(26)33(28)23-36(34)41-37(30)31;1-12-11-17-15(10-14(12)16(2,3)4)13-8-6-5-7-9-13;/h4-9,11-12,21-24,27H,13-20H2,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,27D;1D3;.
What are the key properties of CID 176624417?
CID 176624417 has a molecular weight of 960.33 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624417 is sourced from PubChem (CID 176624417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).