4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene

C16H12N2S2 — CID 14867648

IUPAC4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene
SMILESc1cc2cc(c1)-c1nsnc1-c1cccc(c1)CSC2
InChIInChI=1S/C16H12N2S2/c1-3-11-7-13(5-1)15-16(18-20-17-15)14-6-2-4-12(8-14)10-19-9-11/h1-8H,9-10H2
InChIKeyNSQNAOVQESAYGK-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.62
Rot. Bonds

About 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene

4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene (PubChem CID 14867648) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene.

Molecular Properties

Compound Name4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene
PubChem CID14867648
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene
SMILESc1cc2cc(c1)-c1nsnc1-c1cccc(c1)CSC2
InChIInChI=1S/C16H12N2S2/c1-3-11-7-13(5-1)15-16(18-20-17-15)14-6-2-4-12(8-14)10-19-9-11/h1-8H,9-10H2
InChIKeyNSQNAOVQESAYGK-UHFFFAOYSA-N
XLogP4.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene?
The IUPAC name of 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene (CID 14867648) is 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene.
What is the SMILES notation for 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene?
The canonical SMILES for 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene is c1cc2cc(c1)-c1nsnc1-c1cccc(c1)CSC2.
What is the InChIKey of 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene?
The InChIKey is NSQNAOVQESAYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-3-11-7-13(5-1)15-16(18-20-17-15)14-6-2-4-12(8-14)10-19-9-11/h1-8H,9-10H2.
What are the key properties of 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene?
4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene has a molecular weight of 296.42 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dithia-3,5-diazatetracyclo[13.3.1.17,11.02,6]icosa-1(18),2,5,7,9,11(20),15(19),16-octaene is sourced from PubChem (CID 14867648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).