8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane

C88H96S9 — CID 160963209

IUPAC8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
SMILESC.C.CCCCCc1ccc2c(c1)sc1c2sc2c3ccc(CCCCC)cc3sc21.CCCCCc1ccc2c(c1)sc1c2sc2sc3cc(CCCCC)ccc3c21.CCCCCc1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4cc(CCCCC)ccc4cc3c21
InChIInChI=1S/C34H32S3.2C26H28S3.2CH4/c1-3-5-7-9-21-11-13-23-17-27-29(19-25(23)15-21)36-34-31(27)33-32(37-34)28-18-24-14-12-22(10-8-6-4-2)16-26(24)20-30(28)35-33;1-3-5-7-9-17-11-13-19-21(15-17)27-25-23(19)29-24-20-14-12-18(10-8-6-4-2)16-22(20)28-26(24)25;1-3-5-7-9-17-11-13-19-21(15-17)28-26-23(19)25-24(29-26)20-14-12-18(10-8-6-4-2)16-22(20)27-25;;/h11-20H,3-10H2,1-2H3;2*11-16H,3-10H2,1-2H3;2*1H4
InChIKeySXGSTPQBFHZQOW-UHFFFAOYSA-N
MW1442.34 g/mol
LogP33.43
Rot. Bonds24

About 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane

8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane (PubChem CID 160963209) has the molecular formula C88H96S9 and a molecular weight of 1442.34 g/mol. Its IUPAC name is 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane.

Molecular Properties

Compound Name8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
PubChem CID160963209
Molecular FormulaC88H96S9
Molecular Weight1442.34 g/mol
Exact Mass1440.50
IUPAC Name8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane
SMILESC.C.CCCCCc1ccc2c(c1)sc1c2sc2c3ccc(CCCCC)cc3sc21.CCCCCc1ccc2c(c1)sc1c2sc2sc3cc(CCCCC)ccc3c21.CCCCCc1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4cc(CCCCC)ccc4cc3c21
InChIInChI=1S/C34H32S3.2C26H28S3.2CH4/c1-3-5-7-9-21-11-13-23-17-27-29(19-25(23)15-21)36-34-31(27)33-32(37-34)28-18-24-14-12-22(10-8-6-4-2)16-26(24)20-30(28)35-33;1-3-5-7-9-17-11-13-19-21(15-17)27-25-23(19)29-24-20-14-12-18(10-8-6-4-2)16-22(20)28-26(24)25;1-3-5-7-9-17-11-13-19-21(15-17)28-26-23(19)25-24(29-26)20-14-12-18(10-8-6-4-2)16-22(20)27-25;;/h11-20H,3-10H2,1-2H3;2*11-16H,3-10H2,1-2H3;2*1H4
InChIKeySXGSTPQBFHZQOW-UHFFFAOYSA-N
XLogP33.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001442.34
LogP ≤ 533.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane with MolForge

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Related Compounds

7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
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
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
CID 71255913
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552

Frequently Asked Questions

What is the IUPAC name of 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane?
The IUPAC name of 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane (CID 160963209) is 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane.
What is the SMILES notation for 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane?
The canonical SMILES for 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane is C.C.CCCCCc1ccc2c(c1)sc1c2sc2c3ccc(CCCCC)cc3sc21.CCCCCc1ccc2c(c1)sc1c2sc2sc3cc(CCCCC)ccc3c21.CCCCCc1ccc2cc3c(cc2c1)sc1c3sc2sc3cc4cc(CCCCC)ccc4cc3c21.
What is the InChIKey of 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane?
The InChIKey is SXGSTPQBFHZQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32S3.2C26H28S3.2CH4/c1-3-5-7-9-21-11-13-23-17-27-29(19-25(23)15-21)36-34-31(27)33-32(37-34)28-18-24-14-12-22(10-8-6-4-2)16-26(24)20-30(28)35-33;1-3-5-7-9-17-11-13-19-21(15-17)27-25-23(19)29-24-20-14-12-18(10-8-6-4-2)16-22(20)28-26(24)25;1-3-5-7-9-17-11-13-19-21(15-17)28-26-23(19)25-24(29-26)20-14-12-18(10-8-6-4-2)16-22(20)27-25;;/h11-20H,3-10H2,1-2H3;2*11-16H,3-10H2,1-2H3;2*1H4.
What are the key properties of 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane?
8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane has a molecular weight of 1442.34 g/mol, XLogP of 33.43, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dipentyl-13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(26),18,20,22,24-dodecaene;6,16-dipentyl-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-octaene;6,16-dipentyl-9,11,19-trithiapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene;methane is sourced from PubChem (CID 160963209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).