CID 58471901

C44H41IrN4O — CID 58471901

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4oc5ccccc5c4c3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C23H18N2O.C21H23N2.Ir/c1-23(2)15-8-6-9-17-22(15)25(13-24(17)3)16-11-12-19-20(21(16)23)14-7-4-5-10-18(14)26-19;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-10,12-13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyOFVZOXLWHAEMKF-UHFFFAOYSA-N
MW834.06 g/mol
LogP11.32
Rot. Bonds4

About CID 58471901

CID 58471901 (PubChem CID 58471901) has the molecular formula C44H41IrN4O and a molecular weight of 834.06 g/mol.

Molecular Properties

Compound NameCID 58471901
PubChem CID58471901
Molecular FormulaC44H41IrN4O
Molecular Weight834.06 g/mol
Exact Mass834.29
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4oc5ccccc5c4c3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C23H18N2O.C21H23N2.Ir/c1-23(2)15-8-6-9-17-22(15)25(13-24(17)3)16-11-12-19-20(21(16)23)14-7-4-5-10-18(14)26-19;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-10,12-13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyOFVZOXLWHAEMKF-UHFFFAOYSA-N
XLogP11.32
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.06
LogP ≤ 511.32
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 58471901?
The IUPAC name of CID 58471901 (CID 58471901) is not available.
What is the SMILES notation for CID 58471901?
The canonical SMILES for CID 58471901 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3[c-]cc4oc5ccccc5c4c3C(C)(C)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 58471901?
The InChIKey is OFVZOXLWHAEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O.C21H23N2.Ir/c1-23(2)15-8-6-9-17-22(15)25(13-24(17)3)16-11-12-19-20(21(16)23)14-7-4-5-10-18(14)26-19;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h4-10,12-13H,1-3H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471901?
CID 58471901 has a molecular weight of 834.06 g/mol, XLogP of 11.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471901 is sourced from PubChem (CID 58471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).