7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C38H44OS3 — CID 135242826

IUPAC7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCSc1ccc2oc3c(ccc4c3ccc3c5cc(SCCCCCCCC)ccc5sc34)c2c1
InChIInChI=1S/C38H44OS3/c1-3-5-7-9-11-13-23-40-27-15-21-35-33(25-27)30-18-19-31-29(37(30)39-35)17-20-32-34-26-28(16-22-36(34)42-38(31)32)41-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyUNZIFWKXXGSXEM-UHFFFAOYSA-N
MW612.97 g/mol
LogP14.01
Rot. Bonds16

About 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242826) has the molecular formula C38H44OS3 and a molecular weight of 612.97 g/mol. Its IUPAC name is 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242826
Molecular FormulaC38H44OS3
Molecular Weight612.97 g/mol
Exact Mass612.26
IUPAC Name7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCSc1ccc2oc3c(ccc4c3ccc3c5cc(SCCCCCCCC)ccc5sc34)c2c1
InChIInChI=1S/C38H44OS3/c1-3-5-7-9-11-13-23-40-27-15-21-35-33(25-27)30-18-19-31-29(37(30)39-35)17-20-32-34-26-28(16-22-36(34)42-38(31)32)41-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyUNZIFWKXXGSXEM-UHFFFAOYSA-N
XLogP14.01
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
7,19-bis(trifluoromethyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243468
7,16-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285675
7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242739
7-octadecylsulfanylphenanthrene-2-thiol
CID 167002416
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-8-ylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 118616283
2,5-bis(3-dodecylsulfanylphenyl)thieno[3,2-b]thiophene
CID 154058464
19-(5-decan-2-ylthiophen-2-yl)-7-(5-nonan-2-ylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723642
7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411019
6-methylsulfanyl-4-octoxychromene-2-thione
CID 167114812
9-(7-carbazol-9-yl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-16-yl)carbazole
CID 59147172

Frequently Asked Questions

What is the IUPAC name of 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242826) is 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CCCCCCCCSc1ccc2oc3c(ccc4c3ccc3c5cc(SCCCCCCCC)ccc5sc34)c2c1.
What is the InChIKey of 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is UNZIFWKXXGSXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44OS3/c1-3-5-7-9-11-13-23-40-27-15-21-35-33(25-27)30-18-19-31-29(37(30)39-35)17-20-32-34-26-28(16-22-36(34)42-38(31)32)41-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 612.97 g/mol, XLogP of 14.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-bis(octylsulfanyl)-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).