6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene

C28H32S4 — CID 88849765

IUPAC6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
SMILESCCCCCCc1ccc2c3c(sc2c1)-c1sc2cc(CCCCCC)ccc2c1SS3
InChIInChI=1S/C28H32S4/c1-3-5-7-9-11-19-13-15-21-23(17-19)29-27-25(21)31-32-26-22-16-14-20(12-10-8-6-4-2)18-24(22)30-28(26)27/h13-18H,3-12H2,1-2H3
InChIKeyOFNAZYOCJKGXMM-UHFFFAOYSA-N
MW496.83 g/mol
LogP11.14
Rot. Bonds10

About 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene

6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene (PubChem CID 88849765) has the molecular formula C28H32S4 and a molecular weight of 496.83 g/mol. Its IUPAC name is 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene.

Molecular Properties

Compound Name6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
PubChem CID88849765
Molecular FormulaC28H32S4
Molecular Weight496.83 g/mol
Exact Mass496.14
IUPAC Name6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
SMILESCCCCCCc1ccc2c3c(sc2c1)-c1sc2cc(CCCCCC)ccc2c1SS3
InChIInChI=1S/C28H32S4/c1-3-5-7-9-11-19-13-15-21-23(17-19)29-27-25(21)31-32-26-22-16-14-20(12-10-8-6-4-2)18-24(22)30-28(26)27/h13-18H,3-12H2,1-2H3
InChIKeyOFNAZYOCJKGXMM-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.83
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene with MolForge

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Related Compounds

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6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
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7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
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Frequently Asked Questions

What is the IUPAC name of 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene?
The IUPAC name of 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene (CID 88849765) is 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene.
What is the SMILES notation for 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene?
The canonical SMILES for 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene is CCCCCCc1ccc2c3c(sc2c1)-c1sc2cc(CCCCCC)ccc2c1SS3.
What is the InChIKey of 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene?
The InChIKey is OFNAZYOCJKGXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32S4/c1-3-5-7-9-11-19-13-15-21-23(17-19)29-27-25(21)31-32-26-22-16-14-20(12-10-8-6-4-2)18-24(22)30-28(26)27/h13-18H,3-12H2,1-2H3.
What are the key properties of 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene?
6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene has a molecular weight of 496.83 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene is sourced from PubChem (CID 88849765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).