6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene

C22H11N3S2 — CID 10762415

IUPAC6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nncn31
InChIInChI=1S/C22H11N3S2/c1-2-4-14-12(3-1)5-6-13-7-8-16-19(17(13)14)18-15-9-10-26-22(15)27-20(18)21-24-23-11-25(16)21/h1-11H
InChIKeyDKZPITWOGPDPJP-UHFFFAOYSA-N
MW381.49 g/mol
LogP6.62
Rot. Bonds

About 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene

6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene (PubChem CID 10762415) has the molecular formula C22H11N3S2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene.

Molecular Properties

Compound Name6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
PubChem CID10762415
Molecular FormulaC22H11N3S2
Molecular Weight381.49 g/mol
Exact Mass381.04
IUPAC Name6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene
SMILESc1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nncn31
InChIInChI=1S/C22H11N3S2/c1-2-4-14-12(3-1)5-6-13-7-8-16-19(17(13)14)18-15-9-10-26-22(15)27-20(18)21-24-23-11-25(16)21/h1-11H
InChIKeyDKZPITWOGPDPJP-UHFFFAOYSA-N
XLogP6.62
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The IUPAC name of 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene (CID 10762415) is 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene.
What is the SMILES notation for 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The canonical SMILES for 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene is c1ccc2c(c1)ccc1ccc3c(c12)c1c2ccsc2sc1c1nncn31.
What is the InChIKey of 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
The InChIKey is DKZPITWOGPDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N3S2/c1-2-4-14-12(3-1)5-6-13-7-8-16-19(17(13)14)18-15-9-10-26-22(15)27-20(18)21-24-23-11-25(16)21/h1-11H.
What are the key properties of 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene?
6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene has a molecular weight of 381.49 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dithia-11,12,14-triazaheptacyclo[13.12.0.02,9.03,7.010,14.018,27.021,26]heptacosa-1(15),2(9),3(7),4,10,12,16,18(27),19,21,23,25-dodecaene is sourced from PubChem (CID 10762415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).