3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

C88H120O4S4 — CID 153448682

IUPAC3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C88H120O4S4/c1-5-9-13-17-21-25-29-33-37-41-63-89-73-53-45-69(46-54-73)87(70-47-55-74(56-48-70)90-64-42-38-34-30-26-22-18-14-10-6-2)77-61-67-93-81(77)83-79(87)85-86(95-83)80-84(96-85)82-78(62-68-94-82)88(80,71-49-57-75(58-50-71)91-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)92-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-68H,5-44,63-66H2,1-4H3
InChIKeyPJVRFVARQPTGSX-UHFFFAOYSA-N
MW1370.19 g/mol
LogP29.01
Rot. Bonds52

About 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (PubChem CID 153448682) has the molecular formula C88H120O4S4 and a molecular weight of 1370.19 g/mol. Its IUPAC name is 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.

Molecular Properties

Compound Name3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
PubChem CID153448682
Molecular FormulaC88H120O4S4
Molecular Weight1370.19 g/mol
Exact Mass1368.81
IUPAC Name3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
SMILESCCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C88H120O4S4/c1-5-9-13-17-21-25-29-33-37-41-63-89-73-53-45-69(46-54-73)87(70-47-55-74(56-48-70)90-64-42-38-34-30-26-22-18-14-10-6-2)77-61-67-93-81(77)83-79(87)85-86(95-83)80-84(96-85)82-78(62-68-94-82)88(80,71-49-57-75(58-50-71)91-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)92-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-68H,5-44,63-66H2,1-4H3
InChIKeyPJVRFVARQPTGSX-UHFFFAOYSA-N
XLogP29.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.19
LogP ≤ 529.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene with MolForge

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Related Compounds

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2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde
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2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
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1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
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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
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2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 155313498

Frequently Asked Questions

What is the IUPAC name of 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The IUPAC name of 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene (CID 153448682) is 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene.
What is the SMILES notation for 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The canonical SMILES for 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is CCCCCCCCCCCCOc1ccc(C2(c3ccc(OCCCCCCCCCCCC)cc3)c3ccsc3-c3sc4c5c(sc4c32)-c2sccc2C5(c2ccc(OCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
The InChIKey is PJVRFVARQPTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H120O4S4/c1-5-9-13-17-21-25-29-33-37-41-63-89-73-53-45-69(46-54-73)87(70-47-55-74(56-48-70)90-64-42-38-34-30-26-22-18-14-10-6-2)77-61-67-93-81(77)83-79(87)85-86(95-83)80-84(96-85)82-78(62-68-94-82)88(80,71-49-57-75(58-50-71)91-65-43-39-35-31-27-23-19-15-11-7-3)72-51-59-76(60-52-72)92-66-44-40-36-32-28-24-20-16-12-8-4/h45-62,67-68H,5-44,63-66H2,1-4H3.
What are the key properties of 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene?
3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene has a molecular weight of 1370.19 g/mol, XLogP of 29.01, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,13,13-tetrakis(4-dodecoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene is sourced from PubChem (CID 153448682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).