CID 153483346

C31H22IrN6+ — CID 153483346

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[C-]1=c2ccccc2=[N+]2c3nccnc3-c3cccnc3C12.[Ir+3]
InChIInChI=1S/C17H10N4.C14H12N2.Ir/c1-2-6-13-11(4-1)10-14-15-12(5-3-7-18-15)16-17(21(13)14)20-9-8-19-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-9,14H;2-7,9-11H,1H3;/q;-2;+3
InChIKeyALOMOVKRKPQNIQ-UHFFFAOYSA-N
MW670.78 g/mol
LogP4.28
Rot. Bonds1

About CID 153483346

CID 153483346 (PubChem CID 153483346) has the molecular formula C31H22IrN6+ and a molecular weight of 670.78 g/mol.

Molecular Properties

Compound NameCID 153483346
PubChem CID153483346
Molecular FormulaC31H22IrN6+
Molecular Weight670.78 g/mol
Exact Mass671.15
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[C-]1=c2ccccc2=[N+]2c3nccnc3-c3cccnc3C12.[Ir+3]
InChIInChI=1S/C17H10N4.C14H12N2.Ir/c1-2-6-13-11(4-1)10-14-15-12(5-3-7-18-15)16-17(21(13)14)20-9-8-19-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-9,14H;2-7,9-11H,1H3;/q;-2;+3
InChIKeyALOMOVKRKPQNIQ-UHFFFAOYSA-N
XLogP4.28
TPSA48.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.78
LogP ≤ 54.28
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 153483346?
The IUPAC name of CID 153483346 (CID 153483346) is not available.
What is the SMILES notation for CID 153483346?
The canonical SMILES for CID 153483346 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[C-]1=c2ccccc2=[N+]2c3nccnc3-c3cccnc3C12.[Ir+3].
What is the InChIKey of CID 153483346?
The InChIKey is ALOMOVKRKPQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4.C14H12N2.Ir/c1-2-6-13-11(4-1)10-14-15-12(5-3-7-18-15)16-17(21(13)14)20-9-8-19-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-9,14H;2-7,9-11H,1H3;/q;-2;+3.
What are the key properties of CID 153483346?
CID 153483346 has a molecular weight of 670.78 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483346 is sourced from PubChem (CID 153483346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).