3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene

C38H44S2 — CID 138976540

IUPAC3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene
SMILESCCCCCCCCc1c2scccc-2c2ccc3c(ccc4c5cccsc-5c(CCCCCCCC)c43)c12
InChIInChI=1S/C38H44S2/c1-3-5-7-9-11-13-17-33-35-27-21-24-30-32-20-16-26-40-38(32)34(18-14-12-10-8-6-4-2)36(30)28(27)22-23-29(35)31-19-15-25-39-37(31)33/h15-16,19-26H,3-14,17-18H2,1-2H3
InChIKeyDEDHMXWHQGFTAJ-UHFFFAOYSA-N
MW564.90 g/mol
LogP13.28
Rot. Bonds14

About 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene

3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene (PubChem CID 138976540) has the molecular formula C38H44S2 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene.

Molecular Properties

Compound Name3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene
PubChem CID138976540
Molecular FormulaC38H44S2
Molecular Weight564.90 g/mol
Exact Mass564.29
IUPAC Name3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene
SMILESCCCCCCCCc1c2scccc-2c2ccc3c(ccc4c5cccsc-5c(CCCCCCCC)c43)c12
InChIInChI=1S/C38H44S2/c1-3-5-7-9-11-13-17-33-35-27-21-24-30-32-20-16-26-40-38(32)34(18-14-12-10-8-6-4-2)36(30)28(27)22-23-29(35)31-19-15-25-39-37(31)33/h15-16,19-26H,3-14,17-18H2,1-2H3
InChIKeyDEDHMXWHQGFTAJ-UHFFFAOYSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene?
The IUPAC name of 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene (CID 138976540) is 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene.
What is the SMILES notation for 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene?
The canonical SMILES for 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene is CCCCCCCCc1c2scccc-2c2ccc3c(ccc4c5cccsc-5c(CCCCCCCC)c43)c12.
What is the InChIKey of 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene?
The InChIKey is DEDHMXWHQGFTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44S2/c1-3-5-7-9-11-13-17-33-35-27-21-24-30-32-20-16-26-40-38(32)34(18-14-12-10-8-6-4-2)36(30)28(27)22-23-29(35)31-19-15-25-39-37(31)33/h15-16,19-26H,3-14,17-18H2,1-2H3.
What are the key properties of 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene?
3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene has a molecular weight of 564.90 g/mol, XLogP of 13.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dioctyl-5,17-dithiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),3,6,8,11,14(22),15,18,20,23-undecaene is sourced from PubChem (CID 138976540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).