4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

C20H14S2 — CID 122606200

IUPAC4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESCc1cc2c3cc(C)c4ccsc4c3ccc2c2sccc12
InChIInChI=1S/C20H14S2/c1-11-9-17-15(19-13(11)5-7-21-19)3-4-16-18(17)10-12(2)14-6-8-22-20(14)16/h3-10H,1-2H3
InChIKeySNBROXGFTQLLPD-UHFFFAOYSA-N
MW318.47 g/mol
LogP7.04
Rot. Bonds

About 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (PubChem CID 122606200) has the molecular formula C20H14S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.

Molecular Properties

Compound Name4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
PubChem CID122606200
Molecular FormulaC20H14S2
Molecular Weight318.47 g/mol
Exact Mass318.05
IUPAC Name4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESCc1cc2c3cc(C)c4ccsc4c3ccc2c2sccc12
InChIInChI=1S/C20H14S2/c1-11-9-17-15(19-13(11)5-7-21-19)3-4-16-18(17)10-12(2)14-6-8-22-20(14)16/h3-10H,1-2H3
InChIKeySNBROXGFTQLLPD-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The IUPAC name of 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (CID 122606200) is 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.
What is the SMILES notation for 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The canonical SMILES for 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is Cc1cc2c3cc(C)c4ccsc4c3ccc2c2sccc12.
What is the InChIKey of 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The InChIKey is SNBROXGFTQLLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14S2/c1-11-9-17-15(19-13(11)5-7-21-19)3-4-16-18(17)10-12(2)14-6-8-22-20(14)16/h3-10H,1-2H3.
What are the key properties of 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene has a molecular weight of 318.47 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-dimethyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is sourced from PubChem (CID 122606200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).