CID 162454725

C35H28IrN2S-2 — CID 162454725

IUPAC—
SMILES[2H]C([2H])(c1ccnc2c3[c-]cccc3c3cc4ccsc4cc3c12)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20NS.C11H8N.Ir/c1-24(2,3)14-16-8-10-25-23-18-7-5-4-6-17(18)19-12-15-9-11-26-21(15)13-20(19)22(16)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-13H,14H2,1-3H3;1-6,8-9H;/q2*-1;/i14D2;;
InChIKeyRESQMIRBMCXYET-YYXRFDLRSA-N
MW702.92 g/mol
LogP9.69
Rot. Bonds2

About CID 162454725

CID 162454725 (PubChem CID 162454725) has the molecular formula C35H28IrN2S-2 and a molecular weight of 702.92 g/mol.

Molecular Properties

Compound NameCID 162454725
PubChem CID162454725
Molecular FormulaC35H28IrN2S-2
Molecular Weight702.92 g/mol
Exact Mass703.17
IUPAC Name—
SMILES[2H]C([2H])(c1ccnc2c3[c-]cccc3c3cc4ccsc4cc3c12)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H20NS.C11H8N.Ir/c1-24(2,3)14-16-8-10-25-23-18-7-5-4-6-17(18)19-12-15-9-11-26-21(15)13-20(19)22(16)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-13H,14H2,1-3H3;1-6,8-9H;/q2*-1;/i14D2;;
InChIKeyRESQMIRBMCXYET-YYXRFDLRSA-N
XLogP9.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 59.69
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162454725?
The IUPAC name of CID 162454725 (CID 162454725) is not available.
What is the SMILES notation for CID 162454725?
The canonical SMILES for CID 162454725 is [2H]C([2H])(c1ccnc2c3[c-]cccc3c3cc4ccsc4cc3c12)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162454725?
The InChIKey is RESQMIRBMCXYET-YYXRFDLRSA-N. The full InChI is InChI=1S/C24H20NS.C11H8N.Ir/c1-24(2,3)14-16-8-10-25-23-18-7-5-4-6-17(18)19-12-15-9-11-26-21(15)13-20(19)22(16)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-6,8-13H,14H2,1-3H3;1-6,8-9H;/q2*-1;/i14D2;;.
What are the key properties of CID 162454725?
CID 162454725 has a molecular weight of 702.92 g/mol, XLogP of 9.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162454725 is sourced from PubChem (CID 162454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).