3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene

C86H146S3 — CID 129151125

IUPAC3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
SMILESCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2ccsc2-c2sc3c4c(ccc3c21)-c1sccc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H146S3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69-85(70-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-67-73-87-81(77)75-65-66-76-80-84(89-82(76)79(75)85)83-78(68-74-88-83)86(80,71-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-68,73-74H,5-64,69-72H2,1-4H3
InChIKeyGDMBQFVYKLTRTJ-UHFFFAOYSA-N
MW1276.31 g/mol
LogP32.60
Rot. Bonds64

About 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene

3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene (PubChem CID 129151125) has the molecular formula C86H146S3 and a molecular weight of 1276.31 g/mol. Its IUPAC name is 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene.

Molecular Properties

Compound Name3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
PubChem CID129151125
Molecular FormulaC86H146S3
Molecular Weight1276.31 g/mol
Exact Mass1275.06
IUPAC Name3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
SMILESCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2ccsc2-c2sc3c4c(ccc3c21)-c1sccc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C86H146S3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69-85(70-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-67-73-87-81(77)75-65-66-76-80-84(89-82(76)79(75)85)83-78(68-74-88-83)86(80,71-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-68,73-74H,5-64,69-72H2,1-4H3
InChIKeyGDMBQFVYKLTRTJ-UHFFFAOYSA-N
XLogP32.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds64
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.31
LogP ≤ 532.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene with MolForge

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Related Compounds

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CID 58435013
4,4-dihexylindeno[1,2-b]thiophene
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5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 162166139
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CID 21350992

Frequently Asked Questions

What is the IUPAC name of 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene?
The IUPAC name of 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene (CID 129151125) is 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene.
What is the SMILES notation for 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene?
The canonical SMILES for 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene is CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2ccsc2-c2sc3c4c(ccc3c21)-c1sccc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene?
The InChIKey is GDMBQFVYKLTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H146S3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69-85(70-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77-67-73-87-81(77)75-65-66-76-80-84(89-82(76)79(75)85)83-78(68-74-88-83)86(80,71-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-68,73-74H,5-64,69-72H2,1-4H3.
What are the key properties of 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene?
3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene has a molecular weight of 1276.31 g/mol, XLogP of 32.60, 64 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene is sourced from PubChem (CID 129151125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).