3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene

C22H12N2S2 — CID 4131804

IUPAC3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene
SMILESc1ccc2c(c1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)S2
InChIInChI=1S/C22H12N2S2/c1-2-8-14-13(7-1)19-21(25-17-11-5-3-9-15(17)23-19)22-20(14)24-16-10-4-6-12-18(16)26-22/h1-12H
InChIKeyJGYAWMNADRIACS-UHFFFAOYSA-N
MW368.49 g/mol
LogP5.67
Rot. Bonds

About 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene

3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene (PubChem CID 4131804) has the molecular formula C22H12N2S2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene
PubChem CID4131804
Molecular FormulaC22H12N2S2
Molecular Weight368.49 g/mol
Exact Mass368.04
IUPAC Name3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene
SMILESc1ccc2c(c1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)S2
InChIInChI=1S/C22H12N2S2/c1-2-8-14-13(7-1)19-21(25-17-11-5-3-9-15(17)23-19)22-20(14)24-16-10-4-6-12-18(16)26-22/h1-12H
InChIKeyJGYAWMNADRIACS-UHFFFAOYSA-N
XLogP5.67
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The IUPAC name of 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene (CID 4131804) is 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene.
What is the SMILES notation for 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The canonical SMILES for 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene is c1ccc2c(c1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)S2.
What is the InChIKey of 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
The InChIKey is JGYAWMNADRIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2S2/c1-2-8-14-13(7-1)19-21(25-17-11-5-3-9-15(17)23-19)22-20(14)24-16-10-4-6-12-18(16)26-22/h1-12H.
What are the key properties of 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene?
3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene has a molecular weight of 368.49 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,26-dithia-10,19-diazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,4,6,8,10,12,14,16,18,20,22,24-dodecaene is sourced from PubChem (CID 4131804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).