9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C18H8S2 — CID 6428181

IUPAC9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1cc2sc3ccc4sc5cccc6c(c1)c2c3c4c56
InChIInChI=1S/C18H8S2/c1-3-9-10-4-2-6-12-16(10)18-14(20-12)8-7-13-17(18)15(9)11(5-1)19-13/h1-8H
InChIKeyFRRKTHIVLIBONP-UHFFFAOYSA-N
MW288.40 g/mol
LogP6.45
Rot. Bonds

About 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 6428181) has the molecular formula C18H8S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID6428181
Molecular FormulaC18H8S2
Molecular Weight288.40 g/mol
Exact Mass288.01
IUPAC Name9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1cc2sc3ccc4sc5cccc6c(c1)c2c3c4c56
InChIInChI=1S/C18H8S2/c1-3-9-10-4-2-6-12-16(10)18-14(20-12)8-7-13-17(18)15(9)11(5-1)19-13/h1-8H
InChIKeyFRRKTHIVLIBONP-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 6428181) is 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1cc2sc3ccc4sc5cccc6c(c1)c2c3c4c56.
What is the InChIKey of 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is FRRKTHIVLIBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8S2/c1-3-9-10-4-2-6-12-16(10)18-14(20-12)8-7-13-17(18)15(9)11(5-1)19-13/h1-8H.
What are the key properties of 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 288.40 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 6428181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).