14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene

C22H8N8S4 — CID 58420878

IUPAC14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene
SMILESc1cnc2cc3nc4c(nc3cc2n1)SC(=C1Sc2nc3cc5nccnc5cc3nc2S1)S4
InChIInChI=1S/C22H8N8S4/c1-2-24-10-6-14-13(5-9(10)23-1)27-17-18(28-14)32-21(31-17)22-33-19-20(34-22)30-16-8-12-11(7-15(16)29-19)25-3-4-26-12/h1-8H
InChIKeyRZDBATBKSVWDLX-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.68
Rot. Bonds

About 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene

14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene (PubChem CID 58420878) has the molecular formula C22H8N8S4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene.

Molecular Properties

Compound Name14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene
PubChem CID58420878
Molecular FormulaC22H8N8S4
Molecular Weight512.63 g/mol
Exact Mass511.98
IUPAC Name14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene
SMILESc1cnc2cc3nc4c(nc3cc2n1)SC(=C1Sc2nc3cc5nccnc5cc3nc2S1)S4
InChIInChI=1S/C22H8N8S4/c1-2-24-10-6-14-13(5-9(10)23-1)27-17-18(28-14)32-21(31-17)22-33-19-20(34-22)30-16-8-12-11(7-15(16)29-19)25-3-4-26-12/h1-8H
InChIKeyRZDBATBKSVWDLX-UHFFFAOYSA-N
XLogP5.68
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene?
The IUPAC name of 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene (CID 58420878) is 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene.
What is the SMILES notation for 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene?
The canonical SMILES for 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene is c1cnc2cc3nc4c(nc3cc2n1)SC(=C1Sc2nc3cc5nccnc5cc3nc2S1)S4.
What is the InChIKey of 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene?
The InChIKey is RZDBATBKSVWDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8N8S4/c1-2-24-10-6-14-13(5-9(10)23-1)27-17-18(28-14)32-21(31-17)22-33-19-20(34-22)30-16-8-12-11(7-15(16)29-19)25-3-4-26-12/h1-8H.
What are the key properties of 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene?
14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene has a molecular weight of 512.63 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene)-13,15-dithia-4,7,11,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaene is sourced from PubChem (CID 58420878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).