CID 140756402

C21H19IrN3-2 — CID 140756402

IUPAC—
SMILESCN1[CH-]N(c2[c-]cc(C#N)cc2)c2cc3c(cc21)C1CCC3CC1.[Ir]
InChIInChI=1S/C21H19N3.Ir/c1-23-13-24(17-8-2-14(12-22)3-9-17)21-11-19-16-6-4-15(5-7-16)18(19)10-20(21)23;/h2-3,8,10-11,13,15-16H,4-7H2,1H3;/q-2;
InChIKeyYQZCNMIRXXOADE-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.82
Rot. Bonds1

About CID 140756402

CID 140756402 (PubChem CID 140756402) has the molecular formula C21H19IrN3-2 and a molecular weight of 505.62 g/mol.

Molecular Properties

Compound NameCID 140756402
PubChem CID140756402
Molecular FormulaC21H19IrN3-2
Molecular Weight505.62 g/mol
Exact Mass506.12
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cc(C#N)cc2)c2cc3c(cc21)C1CCC3CC1.[Ir]
InChIInChI=1S/C21H19N3.Ir/c1-23-13-24(17-8-2-14(12-22)3-9-17)21-11-19-16-6-4-15(5-7-16)18(19)10-20(21)23;/h2-3,8,10-11,13,15-16H,4-7H2,1H3;/q-2;
InChIKeyYQZCNMIRXXOADE-UHFFFAOYSA-N
XLogP4.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.82
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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Related Compounds

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3-chloro-4-(1-propan-2-ylazetidin-3-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 140756402?
The IUPAC name of CID 140756402 (CID 140756402) is not available.
What is the SMILES notation for CID 140756402?
The canonical SMILES for CID 140756402 is CN1[CH-]N(c2[c-]cc(C#N)cc2)c2cc3c(cc21)C1CCC3CC1.[Ir].
What is the InChIKey of CID 140756402?
The InChIKey is YQZCNMIRXXOADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3.Ir/c1-23-13-24(17-8-2-14(12-22)3-9-17)21-11-19-16-6-4-15(5-7-16)18(19)10-20(21)23;/h2-3,8,10-11,13,15-16H,4-7H2,1H3;/q-2;.
What are the key properties of CID 140756402?
CID 140756402 has a molecular weight of 505.62 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140756402 is sourced from PubChem (CID 140756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).