16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C21H16S — CID 11312637

IUPAC16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C21H16S/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21(22-20)18-13-7-5-11-16(18)19/h1-13,19-21H
InChIKeyMVLOLLSFLFMGTM-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.71
Rot. Bonds1

About 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 11312637) has the molecular formula C21H16S and a molecular weight of 300.43 g/mol. Its IUPAC name is 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID11312637
Molecular FormulaC21H16S
Molecular Weight300.43 g/mol
Exact Mass300.10
IUPAC Name16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1
InChIInChI=1S/C21H16S/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21(22-20)18-13-7-5-11-16(18)19/h1-13,19-21H
InChIKeyMVLOLLSFLFMGTM-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 11312637) is 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is c1ccc(C2SC3c4ccccc4C2c2ccccc23)cc1.
What is the InChIKey of 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is MVLOLLSFLFMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16S/c1-2-8-14(9-3-1)20-19-15-10-4-6-12-17(15)21(22-20)18-13-7-5-11-16(18)19/h1-13,19-21H.
What are the key properties of 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 300.43 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 11312637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).