11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

C33H42S2 — CID 102225165

IUPAC11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3ccsc3cc2-c2cc3sccc3cc21
InChIInChI=1S/C33H42S2/c1-3-5-7-9-11-13-17-33(18-14-12-10-8-6-4-2)29-21-25-15-19-34-31(25)23-27(29)28-24-32-26(16-20-35-32)22-30(28)33/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyRYPGYRABPLNIPH-UHFFFAOYSA-N
MW502.83 g/mol
LogP11.88
Rot. Bonds14

About 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene

11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (PubChem CID 102225165) has the molecular formula C33H42S2 and a molecular weight of 502.83 g/mol. Its IUPAC name is 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.

Molecular Properties

Compound Name11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
PubChem CID102225165
Molecular FormulaC33H42S2
Molecular Weight502.83 g/mol
Exact Mass502.27
IUPAC Name11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3ccsc3cc2-c2cc3sccc3cc21
InChIInChI=1S/C33H42S2/c1-3-5-7-9-11-13-17-33(18-14-12-10-8-6-4-2)29-21-25-15-19-34-31(25)23-27(29)28-24-32-26(16-20-35-32)22-30(28)33/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyRYPGYRABPLNIPH-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene with MolForge

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Related Compounds

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
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
4,4-dihexylindeno[1,2-b]thiophene
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2,7-dibromo-9-heptyl-9-hexylfluorene
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2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
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CID 101066169
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9,9-di(docosyl)fluorene
CID 22568526
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The IUPAC name of 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene (CID 102225165) is 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene.
What is the SMILES notation for 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The canonical SMILES for 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is CCCCCCCCC1(CCCCCCCC)c2cc3ccsc3cc2-c2cc3sccc3cc21.
What is the InChIKey of 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
The InChIKey is RYPGYRABPLNIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42S2/c1-3-5-7-9-11-13-17-33(18-14-12-10-8-6-4-2)29-21-25-15-19-34-31(25)23-27(29)28-24-32-26(16-20-35-32)22-30(28)33/h15-16,19-24H,3-14,17-18H2,1-2H3.
What are the key properties of 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene?
11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene has a molecular weight of 502.83 g/mol, XLogP of 11.88, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene is sourced from PubChem (CID 102225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).