8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C34H34S4 — CID 140541510

IUPAC8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCCCCCCc1ccc2c(c1)sc1c3cc4sc5c6ccc(CCCCCC)cc6sc5c4cc3sc21
InChIInChI=1S/C34H34S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyKEUUAUQUDSPDLT-UHFFFAOYSA-N
MW570.91 g/mol
LogP13.10
Rot. Bonds10

About 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 140541510) has the molecular formula C34H34S4 and a molecular weight of 570.91 g/mol. Its IUPAC name is 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
PubChem CID140541510
Molecular FormulaC34H34S4
Molecular Weight570.91 g/mol
Exact Mass570.15
IUPAC Name8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCCCCCCc1ccc2c(c1)sc1c3cc4sc5c6ccc(CCCCCC)cc6sc5c4cc3sc21
InChIInChI=1S/C34H34S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyKEUUAUQUDSPDLT-UHFFFAOYSA-N
XLogP13.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene with MolForge

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Related Compounds

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7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
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2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
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1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
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6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
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2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
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Frequently Asked Questions

What is the IUPAC name of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 140541510) is 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is CCCCCCc1ccc2c(c1)sc1c3cc4sc5c6ccc(CCCCCC)cc6sc5c4cc3sc21.
What is the InChIKey of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The InChIKey is KEUUAUQUDSPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34S4/c1-3-5-7-9-11-21-13-15-23-27(17-21)35-33-25-19-30-26(20-29(25)37-31(23)33)34-32(38-30)24-16-14-22(18-28(24)36-34)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 570.91 g/mol, XLogP of 13.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 140541510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).