CID 73294431

C27H15N2S — CID 73294431

IUPAC—
SMILESC(#Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)c2nsnc12)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C27H15N2S/c1-2-8-22(9-3-1)23-14-10-21(11-15-23)13-17-25-19-18-24(26-27(25)29-30-28-26)16-12-20-6-4-5-7-20/h1-11,14-15,18-19H
InChIKeyXBPRVBLIFAZKQO-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.51
Rot. Bonds1

About CID 73294431

CID 73294431 (PubChem CID 73294431) has the molecular formula C27H15N2S and a molecular weight of 399.50 g/mol.

Molecular Properties

Compound NameCID 73294431
PubChem CID73294431
Molecular FormulaC27H15N2S
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC Name—
SMILESC(#Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)c2nsnc12)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C27H15N2S/c1-2-8-22(9-3-1)23-14-10-21(11-15-23)13-17-25-19-18-24(26-27(25)29-30-28-26)16-12-20-6-4-5-7-20/h1-11,14-15,18-19H
InChIKeyXBPRVBLIFAZKQO-UHFFFAOYSA-N
XLogP5.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 73294431?
The IUPAC name of CID 73294431 (CID 73294431) is not available.
What is the SMILES notation for CID 73294431?
The canonical SMILES for CID 73294431 is C(#Cc1ccc(C#Cc2ccc(-c3ccccc3)cc2)c2nsnc12)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 73294431?
The InChIKey is XBPRVBLIFAZKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N2S/c1-2-8-22(9-3-1)23-14-10-21(11-15-23)13-17-25-19-18-24(26-27(25)29-30-28-26)16-12-20-6-4-5-7-20/h1-11,14-15,18-19H.
What are the key properties of CID 73294431?
CID 73294431 has a molecular weight of 399.50 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73294431 is sourced from PubChem (CID 73294431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).