CID 140637817

C31H27IrN5O-4 — CID 140637817

IUPAC—
SMILESCC(C)N1C=NN(c2[c-]ccc3oc4ccccc4c23)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C17H15N3O.C14H12N2.Ir/c1-12(2)19-10-18-20(11-19)14-7-5-9-16-17(14)13-6-3-4-8-15(13)21-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h3-6,8-12H,1-2H3;2-7,9-11H,1H3;/q2*-2;
InChIKeyGGPWAHBSZLLMTL-UHFFFAOYSA-N
MW677.81 g/mol
LogP7.17
Rot. Bonds3

About CID 140637817

CID 140637817 (PubChem CID 140637817) has the molecular formula C31H27IrN5O-4 and a molecular weight of 677.81 g/mol.

Molecular Properties

Compound NameCID 140637817
PubChem CID140637817
Molecular FormulaC31H27IrN5O-4
Molecular Weight677.81 g/mol
Exact Mass678.19
IUPAC Name—
SMILESCC(C)N1C=NN(c2[c-]ccc3oc4ccccc4c23)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C17H15N3O.C14H12N2.Ir/c1-12(2)19-10-18-20(11-19)14-7-5-9-16-17(14)13-6-3-4-8-15(13)21-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h3-6,8-12H,1-2H3;2-7,9-11H,1H3;/q2*-2;
InChIKeyGGPWAHBSZLLMTL-UHFFFAOYSA-N
XLogP7.17
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 140637817?
The IUPAC name of CID 140637817 (CID 140637817) is not available.
What is the SMILES notation for CID 140637817?
The canonical SMILES for CID 140637817 is CC(C)N1C=NN(c2[c-]ccc3oc4ccccc4c23)[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].
What is the InChIKey of CID 140637817?
The InChIKey is GGPWAHBSZLLMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C14H12N2.Ir/c1-12(2)19-10-18-20(11-19)14-7-5-9-16-17(14)13-6-3-4-8-15(13)21-16;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h3-6,8-12H,1-2H3;2-7,9-11H,1H3;/q2*-2;.
What are the key properties of CID 140637817?
CID 140637817 has a molecular weight of 677.81 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637817 is sourced from PubChem (CID 140637817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).