CID 164795888

C30H29IrN3O2-2 — CID 164795888

IUPAC—
SMILESCC(=O)/C=C(/C)O.CCCCN1C=CN(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)[CH-]1.[Ir]
InChIInChI=1S/C25H21N3.C5H8O2.Ir/c1-2-3-12-26-13-14-27(17-26)18-15-21-19-8-4-6-10-23(19)28-24-11-7-5-9-20(24)22(16-18)25(21)28;1-4(6)3-5(2)7;/h4-11,13-15,17H,2-3,12H2,1H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyVTXACVQVQMIAOB-LWFKIUJUSA-N
MW655.80 g/mol
LogP7.18
Rot. Bonds5

About CID 164795888

CID 164795888 (PubChem CID 164795888) has the molecular formula C30H29IrN3O2-2 and a molecular weight of 655.80 g/mol.

Molecular Properties

Compound NameCID 164795888
PubChem CID164795888
Molecular FormulaC30H29IrN3O2-2
Molecular Weight655.80 g/mol
Exact Mass656.19
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CCCCN1C=CN(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)[CH-]1.[Ir]
InChIInChI=1S/C25H21N3.C5H8O2.Ir/c1-2-3-12-26-13-14-27(17-26)18-15-21-19-8-4-6-10-23(19)28-24-11-7-5-9-20(24)22(16-18)25(21)28;1-4(6)3-5(2)7;/h4-11,13-15,17H,2-3,12H2,1H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyVTXACVQVQMIAOB-LWFKIUJUSA-N
XLogP7.18
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164795888?
The IUPAC name of CID 164795888 (CID 164795888) is not available.
What is the SMILES notation for CID 164795888?
The canonical SMILES for CID 164795888 is CC(=O)/C=C(/C)O.CCCCN1C=CN(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)[CH-]1.[Ir].
What is the InChIKey of CID 164795888?
The InChIKey is VTXACVQVQMIAOB-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H21N3.C5H8O2.Ir/c1-2-3-12-26-13-14-27(17-26)18-15-21-19-8-4-6-10-23(19)28-24-11-7-5-9-20(24)22(16-18)25(21)28;1-4(6)3-5(2)7;/h4-11,13-15,17H,2-3,12H2,1H3;3,6H,1-2H3;/q-2;;/b;4-3-;.
What are the key properties of CID 164795888?
CID 164795888 has a molecular weight of 655.80 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795888 is sourced from PubChem (CID 164795888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).