7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

C22H18S2 — CID 118651605

IUPAC7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCc1cc2c(ccc3c2ccc2c4cc(CC)sc4ccc23)s1
InChIInChI=1S/C22H18S2/c1-3-13-11-19-17-5-6-18-16(15(17)7-9-21(19)23-13)8-10-22-20(18)12-14(4-2)24-22/h5-12H,3-4H2,1-2H3
InChIKeyZAUAUBRTMRDXRU-UHFFFAOYSA-N
MW346.52 g/mol
LogP7.55
Rot. Bonds2

About 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (PubChem CID 118651605) has the molecular formula C22H18S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
PubChem CID118651605
Molecular FormulaC22H18S2
Molecular Weight346.52 g/mol
Exact Mass346.08
IUPAC Name7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCCc1cc2c(ccc3c2ccc2c4cc(CC)sc4ccc23)s1
InChIInChI=1S/C22H18S2/c1-3-13-11-19-17-5-6-18-16(15(17)7-9-21(19)23-13)8-10-22-20(18)12-14(4-2)24-22/h5-12H,3-4H2,1-2H3
InChIKeyZAUAUBRTMRDXRU-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The IUPAC name of 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (CID 118651605) is 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.
What is the SMILES notation for 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The canonical SMILES for 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is CCc1cc2c(ccc3c2ccc2c4cc(CC)sc4ccc23)s1.
What is the InChIKey of 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The InChIKey is ZAUAUBRTMRDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S2/c1-3-13-11-19-17-5-6-18-16(15(17)7-9-21(19)23-13)8-10-22-20(18)12-14(4-2)24-22/h5-12H,3-4H2,1-2H3.
What are the key properties of 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene has a molecular weight of 346.52 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-diethyl-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is sourced from PubChem (CID 118651605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).