7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene

C36H36S9 — CID 102488907

IUPAC7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
SMILESCCCCCCCCc1cc2c(s1)sc1sc3sc4sc5sc6sc7sc8sc(CCCCCCCC)cc8c7c6c5c4c3c12
InChIInChI=1S/C36H36S9/c1-3-5-7-9-11-13-15-19-17-21-23-25-27-28-26-24-22-18-20(16-14-12-10-8-6-4-2)38-30(22)40-32(24)42-34(26)44-36(28)45-35(27)43-33(25)41-31(23)39-29(21)37-19/h17-18H,3-16H2,1-2H3
InChIKeyPVJCMJVOZUKMCS-UHFFFAOYSA-N
MW757.29 g/mol
LogP17.27
Rot. Bonds14

About 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene

7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene (PubChem CID 102488907) has the molecular formula C36H36S9 and a molecular weight of 757.29 g/mol. Its IUPAC name is 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene.

Molecular Properties

Compound Name7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
PubChem CID102488907
Molecular FormulaC36H36S9
Molecular Weight757.29 g/mol
Exact Mass756.03
IUPAC Name7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
SMILESCCCCCCCCc1cc2c(s1)sc1sc3sc4sc5sc6sc7sc8sc(CCCCCCCC)cc8c7c6c5c4c3c12
InChIInChI=1S/C36H36S9/c1-3-5-7-9-11-13-15-19-17-21-23-25-27-28-26-24-22-18-20(16-14-12-10-8-6-4-2)38-30(22)40-32(24)42-34(26)44-36(28)45-35(27)43-33(25)41-31(23)39-29(21)37-19/h17-18H,3-16H2,1-2H3
InChIKeyPVJCMJVOZUKMCS-UHFFFAOYSA-N
XLogP17.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.29
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene with MolForge

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Related Compounds

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CID 130351831
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
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CID 86038081
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CID 130376551
7-nonyl-6,18-dithiahexacyclo[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 58410769
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene?
The IUPAC name of 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene (CID 102488907) is 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene.
What is the SMILES notation for 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene?
The canonical SMILES for 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene is CCCCCCCCc1cc2c(s1)sc1sc3sc4sc5sc6sc7sc8sc(CCCCCCCC)cc8c7c6c5c4c3c12.
What is the InChIKey of 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene?
The InChIKey is PVJCMJVOZUKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36S9/c1-3-5-7-9-11-13-15-19-17-21-23-25-27-28-26-24-22-18-20(16-14-12-10-8-6-4-2)38-30(22)40-32(24)42-34(26)44-36(28)45-35(27)43-33(25)41-31(23)39-29(21)37-19/h17-18H,3-16H2,1-2H3.
What are the key properties of 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene?
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene has a molecular weight of 757.29 g/mol, XLogP of 17.27, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene is sourced from PubChem (CID 102488907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).