18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

C18H10N2S — CID 91546480

IUPAC18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3cscc3nc21
InChIInChI=1S/C18H10N2S/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)18-17(13)19-15-9-21-10-16(15)20-18/h1-10H
InChIKeyCQKQSBNJECORDR-UHFFFAOYSA-N
MW286.36 g/mol
LogP5.15
Rot. Bonds

About 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene

18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (PubChem CID 91546480) has the molecular formula C18H10N2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.

Molecular Properties

Compound Name18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
PubChem CID91546480
Molecular FormulaC18H10N2S
Molecular Weight286.36 g/mol
Exact Mass286.06
IUPAC Name18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene
SMILESc1ccc2c(c1)c1ccccc1c1nc3cscc3nc21
InChIInChI=1S/C18H10N2S/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)18-17(13)19-15-9-21-10-16(15)20-18/h1-10H
InChIKeyCQKQSBNJECORDR-UHFFFAOYSA-N
XLogP5.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The IUPAC name of 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene (CID 91546480) is 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene.
What is the SMILES notation for 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The canonical SMILES for 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is c1ccc2c(c1)c1ccccc1c1nc3cscc3nc21.
What is the InChIKey of 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
The InChIKey is CQKQSBNJECORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2S/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)18-17(13)19-15-9-21-10-16(15)20-18/h1-10H.
What are the key properties of 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene?
18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene has a molecular weight of 286.36 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2,4,6,8,10,12,14,16,19-decaene is sourced from PubChem (CID 91546480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).