20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene

C19H11NS — CID 56947472

IUPAC20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)Sc1c3ccccc3nc3cccc-2c13
InChIInChI=1S/C19H11NS/c1-3-9-15-14(7-1)19-18-13(8-5-10-16(18)20-15)12-6-2-4-11-17(12)21-19/h1-11H
InChIKeyLMVHDAWHNTWHBD-UHFFFAOYSA-N
MW285.37 g/mol
LogP5.52
Rot. Bonds

About 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene

20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 56947472) has the molecular formula C19H11NS and a molecular weight of 285.37 g/mol. Its IUPAC name is 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
PubChem CID56947472
Molecular FormulaC19H11NS
Molecular Weight285.37 g/mol
Exact Mass285.06
IUPAC Name20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
SMILESc1ccc2c(c1)Sc1c3ccccc3nc3cccc-2c13
InChIInChI=1S/C19H11NS/c1-3-9-15-14(7-1)19-18-13(8-5-10-16(18)20-15)12-6-2-4-11-17(12)21-19/h1-11H
InChIKeyLMVHDAWHNTWHBD-UHFFFAOYSA-N
XLogP5.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.37
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Related Compounds

12-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045389
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
12-benzo[a]anthracen-3-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045630
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
2,4-diphenyl-6-[12-(3-phenylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-6-yl]-1,3,5-triazine
CID 170183330
2,4-bis(3-phenylphenyl)-6-(26-thiaheptacyclo[25.8.0.02,7.08,13.014,19.020,25.028,33]pentatriaconta-1(27),2(7),3,5,8,10,12,14,16,18,20,22,24,28,30,32,34-heptadecaen-4-yl)-1,3,5-triazine
CID 134571975
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CID 141246447
5-benzo[a]anthracen-4-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171044551
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CID 166908757
5-phenyl-7-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)benzo[b]carbazole
CID 170038575
12-(12-phenylbenzo[a]anthracen-7-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046066

Frequently Asked Questions

What is the IUPAC name of 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene (CID 56947472) is 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene is c1ccc2c(c1)Sc1c3ccccc3nc3cccc-2c13.
What is the InChIKey of 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is LMVHDAWHNTWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NS/c1-3-9-15-14(7-1)19-18-13(8-5-10-16(18)20-15)12-6-2-4-11-17(12)21-19/h1-11H.
What are the key properties of 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene?
20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 285.37 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-thia-8-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 56947472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).