15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene

C34H32O4S2 — CID 134974360

IUPAC15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene
SMILESc1ccc2c(c1)OCCOCCSc1ccc3ccccc3c1-c1c(ccc3ccccc13)SCCOCCO2
InChIInChI=1S/C34H32O4S2/c1-3-9-27-25(7-1)13-15-31-33(27)34-28-10-4-2-8-26(28)14-16-32(34)40-24-22-36-18-20-38-30-12-6-5-11-29(30)37-19-17-35-21-23-39-31/h1-16H,17-24H2
InChIKeyUHQRYHYRXVQGLF-UHFFFAOYSA-N
MW568.76 g/mol
LogP8.35
Rot. Bonds

About 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene

15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene (PubChem CID 134974360) has the molecular formula C34H32O4S2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene.

Molecular Properties

Compound Name15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene
PubChem CID134974360
Molecular FormulaC34H32O4S2
Molecular Weight568.76 g/mol
Exact Mass568.17
IUPAC Name15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene
SMILESc1ccc2c(c1)OCCOCCSc1ccc3ccccc3c1-c1c(ccc3ccccc13)SCCOCCO2
InChIInChI=1S/C34H32O4S2/c1-3-9-27-25(7-1)13-15-31-33(27)34-28-10-4-2-8-26(28)14-16-32(34)40-24-22-36-18-20-38-30-12-6-5-11-29(30)37-19-17-35-21-23-39-31/h1-16H,17-24H2
InChIKeyUHQRYHYRXVQGLF-UHFFFAOYSA-N
XLogP8.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene with MolForge

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Related Compounds

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Naphthalene, 1,5-bis[2-hydroxy-3-(4-methylphenoxy)propylthio]-
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CID 20661325
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;pyrene-1-sulfonate
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CID 59502998
4-[6-Butoxy-2-[6-butoxy-1-(4-hydroxybutyl)naphthalen-2-yl]sulfanylnaphthalen-1-yl]butan-1-ol
CID 69269807
2-(2-Phenoxyethylsulfanyl)naphthalene
CID 85565871
[[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl] pyrene-1-sulfonate
CID 87493306
4-[6-Butoxy-2-[6-butoxy-1-(4-methylsulfonyloxybutyl)naphthalen-2-yl]sulfanylnaphthalen-1-yl]butyl methanesulfonate
CID 87761589
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CID 90005458
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Frequently Asked Questions

What is the IUPAC name of 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene?
The IUPAC name of 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene (CID 134974360) is 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene.
What is the SMILES notation for 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene?
The canonical SMILES for 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene is c1ccc2c(c1)OCCOCCSc1ccc3ccccc3c1-c1c(ccc3ccccc13)SCCOCCO2.
What is the InChIKey of 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene?
The InChIKey is UHQRYHYRXVQGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O4S2/c1-3-9-27-25(7-1)13-15-31-33(27)34-28-10-4-2-8-26(28)14-16-32(34)40-24-22-36-18-20-38-30-12-6-5-11-29(30)37-19-17-35-21-23-39-31/h1-16H,17-24H2.
What are the key properties of 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene?
15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene has a molecular weight of 568.76 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,18,25,28-tetraoxa-12,31-dithiahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19,21,23,33,35,37,39-tridecaene is sourced from PubChem (CID 134974360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).