16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

C24H14S — CID 13409688

IUPAC16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C24H14S/c1-2-9-17-15(7-1)16-8-3-4-11-19(16)23-20(17)13-14-21-18-10-5-6-12-22(18)25-24(21)23/h1-14H
InChIKeyVVQSFNYDRZXLCN-UHFFFAOYSA-N
MW334.44 g/mol
LogP7.51
Rot. Bonds

About 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene

16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 13409688) has the molecular formula C24H14S and a molecular weight of 334.44 g/mol. Its IUPAC name is 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
PubChem CID13409688
Molecular FormulaC24H14S
Molecular Weight334.44 g/mol
Exact Mass334.08
IUPAC Name16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C24H14S/c1-2-9-17-15(7-1)16-8-3-4-11-19(16)23-20(17)13-14-21-18-10-5-6-12-22(18)25-24(21)23/h1-14H
InChIKeyVVQSFNYDRZXLCN-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The IUPAC name of 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene (CID 13409688) is 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is c1ccc2c(c1)sc1c2ccc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
The InChIKey is VVQSFNYDRZXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14S/c1-2-9-17-15(7-1)16-8-3-4-11-19(16)23-20(17)13-14-21-18-10-5-6-12-22(18)25-24(21)23/h1-14H.
What are the key properties of 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene?
16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 334.44 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 13409688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).