CID 58471938

C33H27IrN4O — CID 58471938

IUPAC—
SMILESCN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(C)(C)c3cccc1c32.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C23H18N2O.C10H9N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-11,13H,1-3H3;2-5,7-8H,1H3;/q-2;-1;+3
InChIKeyDIRANEVUENXQSE-UHFFFAOYSA-N
MW687.82 g/mol
LogP7.62
Rot. Bonds1

About CID 58471938

CID 58471938 (PubChem CID 58471938) has the molecular formula C33H27IrN4O and a molecular weight of 687.82 g/mol.

Molecular Properties

Compound NameCID 58471938
PubChem CID58471938
Molecular FormulaC33H27IrN4O
Molecular Weight687.82 g/mol
Exact Mass688.18
IUPAC Name—
SMILESCN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(C)(C)c3cccc1c32.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C23H18N2O.C10H9N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-11,13H,1-3H3;2-5,7-8H,1H3;/q-2;-1;+3
InChIKeyDIRANEVUENXQSE-UHFFFAOYSA-N
XLogP7.62
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 57.62
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 58471938?
The IUPAC name of CID 58471938 (CID 58471938) is not available.
What is the SMILES notation for CID 58471938?
The canonical SMILES for CID 58471938 is CN1[CH-]N2c3[c-]cc4c(oc5ccccc54)c3C(C)(C)c3cccc1c32.Cn1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of CID 58471938?
The InChIKey is DIRANEVUENXQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O.C10H9N2.Ir/c1-23(2)16-8-6-9-18-21(16)25(13-24(18)3)17-12-11-15-14-7-4-5-10-19(14)26-22(15)20(17)23;1-12-8-7-11-10(12)9-5-3-2-4-6-9;/h4-11,13H,1-3H3;2-5,7-8H,1H3;/q-2;-1;+3.
What are the key properties of CID 58471938?
CID 58471938 has a molecular weight of 687.82 g/mol, XLogP of 7.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471938 is sourced from PubChem (CID 58471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).