CID 153490162

C53H54IrN2O2S-2 — CID 153490162

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C21H28N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h6-10,12-14,16H,15H2,1-5H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,2D3,15D2;13D2,14D2;
InChIKeyYRCSVDCWICRUSG-CMJDBGPDSA-N
MW987.38 g/mol
LogP15.49
Rot. Bonds7

About CID 153490162

CID 153490162 (PubChem CID 153490162) has the molecular formula C53H54IrN2O2S-2 and a molecular weight of 987.38 g/mol.

Molecular Properties

Compound NameCID 153490162
PubChem CID153490162
Molecular FormulaC53H54IrN2O2S-2
Molecular Weight987.38 g/mol
Exact Mass987.43
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C21H28N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h6-10,12-14,16H,15H2,1-5H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,2D3,15D2;13D2,14D2;
InChIKeyYRCSVDCWICRUSG-CMJDBGPDSA-N
XLogP15.49
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.38
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153490162?
The IUPAC name of CID 153490162 (CID 153490162) is not available.
What is the SMILES notation for CID 153490162?
The canonical SMILES for CID 153490162 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of CID 153490162?
The InChIKey is YRCSVDCWICRUSG-CMJDBGPDSA-N. The full InChI is InChI=1S/C32H26NO2S.C21H28N.Ir/c1-17-13-23-20-10-8-11-21(24-14-19(15-32(3,4)5)18(2)16-33-24)28(20)35-29(23)26-27(17)34-30-22-9-6-7-12-25(22)36-31(26)30;1-20(2,3)13-17-12-19(16-10-8-7-9-11-16)22-15-18(17)14-21(4,5)6;/h6-10,12-14,16H,15H2,1-5H3;7-10,12,15H,13-14H2,1-6H3;/q2*-1;/i1D3,2D3,15D2;13D2,14D2;.
What are the key properties of CID 153490162?
CID 153490162 has a molecular weight of 987.38 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153490162 is sourced from PubChem (CID 153490162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).