CID 59358554

C29H21IrN6S2- — CID 59358554

IUPAC—
SMILESCc1ccc(-n2n[c-]c3c2c2nc(C(C)(C)n4c5ccccc5c5ccccc54)sc2c2ccnn32)s1.[Ir]
InChIInChI=1S/C29H21N6S2.Ir/c1-17-12-13-24(36-17)35-26-23(16-31-35)34-22(14-15-30-34)27-25(26)32-28(37-27)29(2,3)33-20-10-6-4-8-18(20)19-9-5-7-11-21(19)33;/h4-15H,1-3H3;/q-1;
InChIKeyLWKFJUGHGYLESM-UHFFFAOYSA-N
MW709.88 g/mol
LogP7.34
Rot. Bonds3

About CID 59358554

CID 59358554 (PubChem CID 59358554) has the molecular formula C29H21IrN6S2- and a molecular weight of 709.88 g/mol.

Molecular Properties

Compound NameCID 59358554
PubChem CID59358554
Molecular FormulaC29H21IrN6S2-
Molecular Weight709.88 g/mol
Exact Mass710.09
IUPAC Name—
SMILESCc1ccc(-n2n[c-]c3c2c2nc(C(C)(C)n4c5ccccc5c5ccccc54)sc2c2ccnn32)s1.[Ir]
InChIInChI=1S/C29H21N6S2.Ir/c1-17-12-13-24(36-17)35-26-23(16-31-35)34-22(14-15-30-34)27-25(26)32-28(37-27)29(2,3)33-20-10-6-4-8-18(20)19-9-5-7-11-21(19)33;/h4-15H,1-3H3;/q-1;
InChIKeyLWKFJUGHGYLESM-UHFFFAOYSA-N
XLogP7.34
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59358554?
The IUPAC name of CID 59358554 (CID 59358554) is not available.
What is the SMILES notation for CID 59358554?
The canonical SMILES for CID 59358554 is Cc1ccc(-n2n[c-]c3c2c2nc(C(C)(C)n4c5ccccc5c5ccccc54)sc2c2ccnn32)s1.[Ir].
What is the InChIKey of CID 59358554?
The InChIKey is LWKFJUGHGYLESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N6S2.Ir/c1-17-12-13-24(36-17)35-26-23(16-31-35)34-22(14-15-30-34)27-25(26)32-28(37-27)29(2,3)33-20-10-6-4-8-18(20)19-9-5-7-11-21(19)33;/h4-15H,1-3H3;/q-1;.
What are the key properties of CID 59358554?
CID 59358554 has a molecular weight of 709.88 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358554 is sourced from PubChem (CID 59358554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).