CID 59358611

C49H28IrN6OS2-2 — CID 59358611

IUPAC—
SMILES[Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12
InChIInChI=1S/C40H21N4OS2.C9H7N2.Ir/c1-3-10-32-27(8-1)29-19-23(24-13-15-37-30(20-24)28-9-2-4-11-36(28)45-37)12-14-33(29)43(32)26-7-5-6-25(18-26)38-21-31-39(46-38)34-16-17-41-44(34)35-22-42-47-40(31)35;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-21H;1-5,7-8H;/q2*-1;
InChIKeyVYVAATITSZVNBQ-UHFFFAOYSA-N
MW973.15 g/mol
LogP12.96
Rot. Bonds4

About CID 59358611

CID 59358611 (PubChem CID 59358611) has the molecular formula C49H28IrN6OS2-2 and a molecular weight of 973.15 g/mol.

Molecular Properties

Compound NameCID 59358611
PubChem CID59358611
Molecular FormulaC49H28IrN6OS2-2
Molecular Weight973.15 g/mol
Exact Mass973.14
IUPAC Name—
SMILES[Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12
InChIInChI=1S/C40H21N4OS2.C9H7N2.Ir/c1-3-10-32-27(8-1)29-19-23(24-13-15-37-30(20-24)28-9-2-4-11-36(28)45-37)12-14-33(29)43(32)26-7-5-6-25(18-26)38-21-31-39(46-38)34-16-17-41-44(34)35-22-42-47-40(31)35;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-21H;1-5,7-8H;/q2*-1;
InChIKeyVYVAATITSZVNBQ-UHFFFAOYSA-N
XLogP12.96
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 59358611?
The IUPAC name of CID 59358611 (CID 59358611) is not available.
What is the SMILES notation for CID 59358611?
The canonical SMILES for CID 59358611 is [Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)sc3c3ccnn3c12.
What is the InChIKey of CID 59358611?
The InChIKey is VYVAATITSZVNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N4OS2.C9H7N2.Ir/c1-3-10-32-27(8-1)29-19-23(24-13-15-37-30(20-24)28-9-2-4-11-36(28)45-37)12-14-33(29)43(32)26-7-5-6-25(18-26)38-21-31-39(46-38)34-16-17-41-44(34)35-22-42-47-40(31)35;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-21H;1-5,7-8H;/q2*-1;.
What are the key properties of CID 59358611?
CID 59358611 has a molecular weight of 973.15 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358611 is sourced from PubChem (CID 59358611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).