CID 58262079

C29H23IrN2O- — CID 58262079

IUPAC—
SMILESCc1cccc(C)c1-c1cccc2c1c1oc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir]
InChIInChI=1S/C29H23N2O.Ir/c1-17-8-5-9-18(2)25(17)21-12-7-13-23-27(21)28-22(14-15-32-28)29-30-16-24(31(23)29)26-19(3)10-6-11-20(26)4;/h5-13,15-16H,1-4H3;/q-1;
InChIKeyQKUSQZRERBZOJR-UHFFFAOYSA-N
MW607.73 g/mol
LogP7.60
Rot. Bonds2

About CID 58262079

CID 58262079 (PubChem CID 58262079) has the molecular formula C29H23IrN2O- and a molecular weight of 607.73 g/mol.

Molecular Properties

Compound NameCID 58262079
PubChem CID58262079
Molecular FormulaC29H23IrN2O-
Molecular Weight607.73 g/mol
Exact Mass608.14
IUPAC Name—
SMILESCc1cccc(C)c1-c1cccc2c1c1oc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir]
InChIInChI=1S/C29H23N2O.Ir/c1-17-8-5-9-18(2)25(17)21-12-7-13-23-27(21)28-22(14-15-32-28)29-30-16-24(31(23)29)26-19(3)10-6-11-20(26)4;/h5-13,15-16H,1-4H3;/q-1;
InChIKeyQKUSQZRERBZOJR-UHFFFAOYSA-N
XLogP7.60
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58262079?
The IUPAC name of CID 58262079 (CID 58262079) is not available.
What is the SMILES notation for CID 58262079?
The canonical SMILES for CID 58262079 is Cc1cccc(C)c1-c1cccc2c1c1oc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].
What is the InChIKey of CID 58262079?
The InChIKey is QKUSQZRERBZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O.Ir/c1-17-8-5-9-18(2)25(17)21-12-7-13-23-27(21)28-22(14-15-32-28)29-30-16-24(31(23)29)26-19(3)10-6-11-20(26)4;/h5-13,15-16H,1-4H3;/q-1;.
What are the key properties of CID 58262079?
CID 58262079 has a molecular weight of 607.73 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58262079 is sourced from PubChem (CID 58262079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).