CID 153490146

C48H44IrN2O2S-2 — CID 153490146

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])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C16H18N.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;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h6-10,12-14,16H,15H2,1-5H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3,15D2;11D2;
InChIKeyOZDBZDNXJKRQHC-QGIWTIQSSA-N
MW915.24 g/mol
LogP13.90
Rot. Bonds6

About CID 153490146

CID 153490146 (PubChem CID 153490146) has the molecular formula C48H44IrN2O2S-2 and a molecular weight of 915.24 g/mol.

Molecular Properties

Compound NameCID 153490146
PubChem CID153490146
Molecular FormulaC48H44IrN2O2S-2
Molecular Weight915.24 g/mol
Exact Mass915.34
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])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir]
InChIInChI=1S/C32H26NO2S.C16H18N.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;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h6-10,12-14,16H,15H2,1-5H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3,15D2;11D2;
InChIKeyOZDBZDNXJKRQHC-QGIWTIQSSA-N
XLogP13.90
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.24
LogP ≤ 513.90
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 153490146?
The IUPAC name of CID 153490146 (CID 153490146) is not available.
What is the SMILES notation for CID 153490146?
The canonical SMILES for CID 153490146 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3cc(C([2H])([2H])[2H])c3oc4c5ccccc5sc4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].
What is the InChIKey of CID 153490146?
The InChIKey is OZDBZDNXJKRQHC-QGIWTIQSSA-N. The full InChI is InChI=1S/C32H26NO2S.C16H18N.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;1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;/h6-10,12-14,16H,15H2,1-5H3;4-7,9-10,12H,11H2,1-3H3;/q2*-1;/i1D3,2D3,15D2;11D2;.
What are the key properties of CID 153490146?
CID 153490146 has a molecular weight of 915.24 g/mol, XLogP of 13.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153490146 is sourced from PubChem (CID 153490146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).