2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C18H10N2S2 — CID 5242524

IUPAC2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc2nc3c(cc2c1)Sc1cc2ccccc2nc1S3
InChIInChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)9-15-17(19-13)22-18-16(21-15)10-12-6-2-4-8-14(12)20-18/h1-10H
InChIKeyVMTUSGAUYXVJBY-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.40
Rot. Bonds

About 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 5242524) has the molecular formula C18H10N2S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID5242524
Molecular FormulaC18H10N2S2
Molecular Weight318.43 g/mol
Exact Mass318.03
IUPAC Name2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc2nc3c(cc2c1)Sc1cc2ccccc2nc1S3
InChIInChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)9-15-17(19-13)22-18-16(21-15)10-12-6-2-4-8-14(12)20-18/h1-10H
InChIKeyVMTUSGAUYXVJBY-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 5242524) is 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is c1ccc2nc3c(cc2c1)Sc1cc2ccccc2nc1S3.
What is the InChIKey of 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is VMTUSGAUYXVJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2S2/c1-3-7-13-11(5-1)9-15-17(19-13)22-18-16(21-15)10-12-6-2-4-8-14(12)20-18/h1-10H.
What are the key properties of 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 318.43 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dithia-4,22-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 5242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).