(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene

C52H72S2 — CID 129228261

IUPAC(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene
SMILESCCCCCCCCCCCCCCC/C=C1\c2cc3cc4c(cc3cc2-c2sccc21)/C(=C\CCCCCCCCCCCCCCC)c1ccsc1-4
InChIInChI=1S/C52H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-45-33-35-53-51(45)49-39-42-38-48-44(46-34-36-54-52(46)50(48)40-41(42)37-47(43)49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40H,3-30H2,1-2H3/b43-31-,44-32-
InChIKeyXKLHOSBBGADZGB-XOTMQJHLSA-N
MW761.28 g/mol
LogP18.75
Rot. Bonds28

About (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene

(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene (PubChem CID 129228261) has the molecular formula C52H72S2 and a molecular weight of 761.28 g/mol. Its IUPAC name is (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene.

Molecular Properties

Compound Name(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene
PubChem CID129228261
Molecular FormulaC52H72S2
Molecular Weight761.28 g/mol
Exact Mass760.51
IUPAC Name(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene
SMILESCCCCCCCCCCCCCCC/C=C1\c2cc3cc4c(cc3cc2-c2sccc21)/C(=C\CCCCCCCCCCCCCCC)c1ccsc1-4
InChIInChI=1S/C52H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-45-33-35-53-51(45)49-39-42-38-48-44(46-34-36-54-52(46)50(48)40-41(42)37-47(43)49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40H,3-30H2,1-2H3/b43-31-,44-32-
InChIKeyXKLHOSBBGADZGB-XOTMQJHLSA-N
XLogP18.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.28
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene with MolForge

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Related Compounds

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CID 86718299
9-hexylidenefluorene
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3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
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7,7-bis[(E)-nonadec-4-enyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 71583791
[4-hexyl-5-[2-[2-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-3-yl]thiophen-3-yl]thiophen-2-yl]-trimethylstannane
CID 67416525
9,18-bis[bis[(4-hexylphenyl)sulfanyl]methylidene]-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 146186660
3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
CID 86064294
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 58435013
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
9,9,20,20-tetramethyl-5,16-dithia-9,20-disilahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene
CID 123772289
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Frequently Asked Questions

What is the IUPAC name of (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene?
The IUPAC name of (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene (CID 129228261) is (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene.
What is the SMILES notation for (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene?
The canonical SMILES for (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene is CCCCCCCCCCCCCCC/C=C1\c2cc3cc4c(cc3cc2-c2sccc21)/C(=C\CCCCCCCCCCCCCCC)c1ccsc1-4.
What is the InChIKey of (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene?
The InChIKey is XKLHOSBBGADZGB-XOTMQJHLSA-N. The full InChI is InChI=1S/C52H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43-45-33-35-53-51(45)49-39-42-38-48-44(46-34-36-54-52(46)50(48)40-41(42)37-47(43)49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-40H,3-30H2,1-2H3/b43-31-,44-32-.
What are the key properties of (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene?
(9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene has a molecular weight of 761.28 g/mol, XLogP of 18.75, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,20E)-9,20-di(hexadecylidene)-5,16-dithiahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-1,3(10),4(8),6,11,13,15(19),17,21-nonaene is sourced from PubChem (CID 129228261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).