CID 11092525

C29H17S — CID 11092525

IUPAC—
SMILESSc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1
InChIInChI=1S/C29H17S/c30-29-21-19-28(20-22-29)18-17-27-15-13-26(14-16-27)12-11-25-9-7-24(8-10-25)6-5-23-3-1-2-4-23/h1-4,7-10,13-16,19-22,30H
InChIKeyKPTFLSHRDYSSJL-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.53
Rot. Bonds

About CID 11092525

CID 11092525 (PubChem CID 11092525) has the molecular formula C29H17S and a molecular weight of 397.52 g/mol.

Molecular Properties

Compound NameCID 11092525
PubChem CID11092525
Molecular FormulaC29H17S
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name—
SMILESSc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1
InChIInChI=1S/C29H17S/c30-29-21-19-28(20-22-29)18-17-27-15-13-26(14-16-27)12-11-25-9-7-24(8-10-25)6-5-23-3-1-2-4-23/h1-4,7-10,13-16,19-22,30H
InChIKeyKPTFLSHRDYSSJL-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11092525?
The IUPAC name of CID 11092525 (CID 11092525) is not available.
What is the SMILES notation for CID 11092525?
The canonical SMILES for CID 11092525 is Sc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1.
What is the InChIKey of CID 11092525?
The InChIKey is KPTFLSHRDYSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17S/c30-29-21-19-28(20-22-29)18-17-27-15-13-26(14-16-27)12-11-25-9-7-24(8-10-25)6-5-23-3-1-2-4-23/h1-4,7-10,13-16,19-22,30H.
What are the key properties of CID 11092525?
CID 11092525 has a molecular weight of 397.52 g/mol, XLogP of 5.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11092525 is sourced from PubChem (CID 11092525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).