CID 11016087

C25H17N2 — CID 11016087

IUPAC—
SMILESN#CC(C#N)=Cc1ccc(/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)cc1
InChIInChI=1S/C25H17N2/c26-18-25(19-27)17-24-15-13-23(14-16-24)12-11-22-9-7-21(8-10-22)6-5-20-3-1-2-4-20/h1-17H/b6-5+,12-11+
InChIKeyQQMBNWIARWLYEC-HDZHTHRUSA-N
MW345.43 g/mol
LogP5.71
Rot. Bonds5

About CID 11016087

CID 11016087 (PubChem CID 11016087) has the molecular formula C25H17N2 and a molecular weight of 345.43 g/mol.

Molecular Properties

Compound NameCID 11016087
PubChem CID11016087
Molecular FormulaC25H17N2
Molecular Weight345.43 g/mol
Exact Mass345.14
IUPAC Name—
SMILESN#CC(C#N)=Cc1ccc(/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)cc1
InChIInChI=1S/C25H17N2/c26-18-25(19-27)17-24-15-13-23(14-16-24)12-11-22-9-7-21(8-10-22)6-5-20-3-1-2-4-20/h1-17H/b6-5+,12-11+
InChIKeyQQMBNWIARWLYEC-HDZHTHRUSA-N
XLogP5.71
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11016087?
The IUPAC name of CID 11016087 (CID 11016087) is not available.
What is the SMILES notation for CID 11016087?
The canonical SMILES for CID 11016087 is N#CC(C#N)=Cc1ccc(/C=C/c2ccc(/C=C/[C]3[CH][CH][CH][CH]3)cc2)cc1.
What is the InChIKey of CID 11016087?
The InChIKey is QQMBNWIARWLYEC-HDZHTHRUSA-N. The full InChI is InChI=1S/C25H17N2/c26-18-25(19-27)17-24-15-13-23(14-16-24)12-11-22-9-7-21(8-10-22)6-5-20-3-1-2-4-20/h1-17H/b6-5+,12-11+.
What are the key properties of CID 11016087?
CID 11016087 has a molecular weight of 345.43 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11016087 is sourced from PubChem (CID 11016087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).