8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene

C15H6BrN5S2 — CID 4179422

IUPAC8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene
SMILESBrc1cnc2nc3c(nc2c1)Sc1nc2ccccc2nc1S3
InChIInChI=1S/C15H6BrN5S2/c16-7-5-10-11(17-6-7)21-15-14(20-10)22-12-13(23-15)19-9-4-2-1-3-8(9)18-12/h1-6H
InChIKeyDVLZXXZPASBMGL-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.35
Rot. Bonds

About 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene

8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene (PubChem CID 4179422) has the molecular formula C15H6BrN5S2 and a molecular weight of 400.29 g/mol. Its IUPAC name is 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene
PubChem CID4179422
Molecular FormulaC15H6BrN5S2
Molecular Weight400.29 g/mol
Exact Mass398.92
IUPAC Name8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene
SMILESBrc1cnc2nc3c(nc2c1)Sc1nc2ccccc2nc1S3
InChIInChI=1S/C15H6BrN5S2/c16-7-5-10-11(17-6-7)21-15-14(20-10)22-12-13(23-15)19-9-4-2-1-3-8(9)18-12/h1-6H
InChIKeyDVLZXXZPASBMGL-UHFFFAOYSA-N
XLogP4.35
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene?
The IUPAC name of 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene (CID 4179422) is 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene?
The canonical SMILES for 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene is Brc1cnc2nc3c(nc2c1)Sc1nc2ccccc2nc1S3.
What is the InChIKey of 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene?
The InChIKey is DVLZXXZPASBMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrN5S2/c16-7-5-10-11(17-6-7)21-15-14(20-10)22-12-13(23-15)19-9-4-2-1-3-8(9)18-12/h1-6H.
What are the key properties of 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene?
8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene has a molecular weight of 400.29 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,13-dithia-4,6,11,15,22-pentazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 4179422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).