13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene

C18H12S2 — CID 144577722

IUPAC13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene
SMILESC=Cc1sc2c(sc3cc4ccccc4cc32)c1C=C
InChIInChI=1S/C18H12S2/c1-3-13-15(4-2)19-18-14-9-11-7-5-6-8-12(11)10-16(14)20-17(13)18/h3-10H,1-2H2
InChIKeyWBAXBSGAODURAM-UHFFFAOYSA-N
MW292.43 g/mol
LogP6.56
Rot. Bonds2

About 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene

13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene (PubChem CID 144577722) has the molecular formula C18H12S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene.

Molecular Properties

Compound Name13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene
PubChem CID144577722
Molecular FormulaC18H12S2
Molecular Weight292.43 g/mol
Exact Mass292.04
IUPAC Name13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene
SMILESC=Cc1sc2c(sc3cc4ccccc4cc32)c1C=C
InChIInChI=1S/C18H12S2/c1-3-13-15(4-2)19-18-14-9-11-7-5-6-8-12(11)10-16(14)20-17(13)18/h3-10H,1-2H2
InChIKeyWBAXBSGAODURAM-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene?
The IUPAC name of 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene (CID 144577722) is 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene.
What is the SMILES notation for 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene?
The canonical SMILES for 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene is C=Cc1sc2c(sc3cc4ccccc4cc32)c1C=C.
What is the InChIKey of 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene?
The InChIKey is WBAXBSGAODURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S2/c1-3-13-15(4-2)19-18-14-9-11-7-5-6-8-12(11)10-16(14)20-17(13)18/h3-10H,1-2H2.
What are the key properties of 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene?
13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene has a molecular weight of 292.43 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(ethenyl)-12,16-dithiatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene is sourced from PubChem (CID 144577722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).