CID 153483332

C27H22IrN6+ — CID 153483332

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.C[N+]1=C2C=CC=CC2c2c1c1cccnc1c1[c-]cnn21.[Ir+3]
InChIInChI=1S/C17H12N4.C10H10N2.Ir/c1-20-13-7-3-2-5-11(13)17-16(20)12-6-4-9-18-15(12)14-8-10-19-21(14)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-7,9-11H,1H3;2-5,7-9H,1H3;/q;-2;+3
InChIKeyGEXAHSYGMYGKKX-UHFFFAOYSA-N
MW622.73 g/mol
LogP4.45
Rot. Bonds1

About CID 153483332

CID 153483332 (PubChem CID 153483332) has the molecular formula C27H22IrN6+ and a molecular weight of 622.73 g/mol.

Molecular Properties

Compound NameCID 153483332
PubChem CID153483332
Molecular FormulaC27H22IrN6+
Molecular Weight622.73 g/mol
Exact Mass623.15
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.C[N+]1=C2C=CC=CC2c2c1c1cccnc1c1[c-]cnn21.[Ir+3]
InChIInChI=1S/C17H12N4.C10H10N2.Ir/c1-20-13-7-3-2-5-11(13)17-16(20)12-6-4-9-18-15(12)14-8-10-19-21(14)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-7,9-11H,1H3;2-5,7-9H,1H3;/q;-2;+3
InChIKeyGEXAHSYGMYGKKX-UHFFFAOYSA-N
XLogP4.45
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153483332?
The IUPAC name of CID 153483332 (CID 153483332) is not available.
What is the SMILES notation for CID 153483332?
The canonical SMILES for CID 153483332 is CN1C=CN(c2[c-]cccc2)[CH-]1.C[N+]1=C2C=CC=CC2c2c1c1cccnc1c1[c-]cnn21.[Ir+3].
What is the InChIKey of CID 153483332?
The InChIKey is GEXAHSYGMYGKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4.C10H10N2.Ir/c1-20-13-7-3-2-5-11(13)17-16(20)12-6-4-9-18-15(12)14-8-10-19-21(14)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2-7,9-11H,1H3;2-5,7-9H,1H3;/q;-2;+3.
What are the key properties of CID 153483332?
CID 153483332 has a molecular weight of 622.73 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483332 is sourced from PubChem (CID 153483332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).