2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C42H58S2 — CID 154692254

IUPAC2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCCCCCCCCCCSc1ccccccccccc(SCCCCCCCCCC)c2cc3ccccc3cc12
InChIInChI=1S/C42H58S2/c1-3-5-7-9-11-17-21-27-33-43-41-31-23-19-15-13-14-16-20-24-32-42(44-34-28-22-18-12-10-8-6-4-2)40-36-38-30-26-25-29-37(38)35-39(40)41/h13-16,19-20,23-26,29-32,35-36H,3-12,17-18,21-22,27-28,33-34H2,1-2H3/b14-13-,15-13-,16-14-,19-15+,20-16+,23-19+,24-20+,31-23+,32-24+,41-31-,41-39+,42-32-,42-40+
InChIKeyOZBGVMFZVGJUPR-QXAFXYEHSA-N
MW627.06 g/mol
LogP14.71
Rot. Bonds20

About 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 154692254) has the molecular formula C42H58S2 and a molecular weight of 627.06 g/mol. Its IUPAC name is 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID154692254
Molecular FormulaC42H58S2
Molecular Weight627.06 g/mol
Exact Mass626.40
IUPAC Name2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCCCCCCCCCCSc1ccccccccccc(SCCCCCCCCCC)c2cc3ccccc3cc12
InChIInChI=1S/C42H58S2/c1-3-5-7-9-11-17-21-27-33-43-41-31-23-19-15-13-14-16-20-24-32-42(44-34-28-22-18-12-10-8-6-4-2)40-36-38-30-26-25-29-37(38)35-39(40)41/h13-16,19-20,23-26,29-32,35-36H,3-12,17-18,21-22,27-28,33-34H2,1-2H3/b14-13-,15-13-,16-14-,19-15+,20-16+,23-19+,24-20+,31-23+,32-24+,41-31-,41-39+,42-32-,42-40+
InChIKeyOZBGVMFZVGJUPR-QXAFXYEHSA-N
XLogP14.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173415196
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CID 139712021
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
1-bromo-2-pentylsulfanylbenzene
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CID 175024466
1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
5-decylsulfanyl-1-iminobenzo[f]isoindol-3-amine
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1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457

Frequently Asked Questions

What is the IUPAC name of 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 154692254) is 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is CCCCCCCCCCSc1ccccccccccc(SCCCCCCCCCC)c2cc3ccccc3cc12.
What is the InChIKey of 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is OZBGVMFZVGJUPR-QXAFXYEHSA-N. The full InChI is InChI=1S/C42H58S2/c1-3-5-7-9-11-17-21-27-33-43-41-31-23-19-15-13-14-16-20-24-32-42(44-34-28-22-18-12-10-8-6-4-2)40-36-38-30-26-25-29-37(38)35-39(40)41/h13-16,19-20,23-26,29-32,35-36H,3-12,17-18,21-22,27-28,33-34H2,1-2H3/b14-13-,15-13-,16-14-,19-15+,20-16+,23-19+,24-20+,31-23+,32-24+,41-31-,41-39+,42-32-,42-40+.
What are the key properties of 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 627.06 g/mol, XLogP of 14.71, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis(decylsulfanyl)tricyclo[12.8.0.016,21]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 154692254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).