12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

C60H90S4 — CID 88758026

IUPAC12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCCCCCCCCc1cc2sc3c(c2s1)C(CCCCCC)(CCCCCC)c1cc2c(cc1-3)C(CCCCCC)(CCCCCC)c1c-2sc2cc(CCCCCCCC)sc12
InChIInChI=1S/C60H90S4/c1-7-13-19-25-27-29-35-45-41-51-57(61-45)53-55(63-51)47-43-50-48(44-49(47)59(53,37-31-21-15-9-3)38-32-22-16-10-4)56-54(60(50,39-33-23-17-11-5)40-34-24-18-12-6)58-52(64-56)42-46(62-58)36-30-28-26-20-14-8-2/h41-44H,7-40H2,1-6H3
InChIKeyQZJACHYQAYCRDT-UHFFFAOYSA-N
MW939.65 g/mol
LogP22.46
Rot. Bonds34

About 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (PubChem CID 88758026) has the molecular formula C60H90S4 and a molecular weight of 939.65 g/mol. Its IUPAC name is 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
PubChem CID88758026
Molecular FormulaC60H90S4
Molecular Weight939.65 g/mol
Exact Mass938.59
IUPAC Name12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCCCCCCCCc1cc2sc3c(c2s1)C(CCCCCC)(CCCCCC)c1cc2c(cc1-3)C(CCCCCC)(CCCCCC)c1c-2sc2cc(CCCCCCCC)sc12
InChIInChI=1S/C60H90S4/c1-7-13-19-25-27-29-35-45-41-51-57(61-45)53-55(63-51)47-43-50-48(44-49(47)59(53,37-31-21-15-9-3)38-32-22-16-10-4)56-54(60(50,39-33-23-17-11-5)40-34-24-18-12-6)58-52(64-56)42-46(62-58)36-30-28-26-20-14-8-2/h41-44H,7-40H2,1-6H3
InChIKeyQZJACHYQAYCRDT-UHFFFAOYSA-N
XLogP22.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.65
LogP ≤ 522.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene with MolForge

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Related Compounds

CID 70558560
CID 70558560
14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
CID 88757781
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 160684874
3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde
CID 165373287
5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole
CID 122400146
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204

Frequently Asked Questions

What is the IUPAC name of 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The IUPAC name of 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (CID 88758026) is 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.
What is the SMILES notation for 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The canonical SMILES for 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is CCCCCCCCc1cc2sc3c(c2s1)C(CCCCCC)(CCCCCC)c1cc2c(cc1-3)C(CCCCCC)(CCCCCC)c1c-2sc2cc(CCCCCCCC)sc12.
What is the InChIKey of 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The InChIKey is QZJACHYQAYCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90S4/c1-7-13-19-25-27-29-35-45-41-51-57(61-45)53-55(63-51)47-43-50-48(44-49(47)59(53,37-31-21-15-9-3)38-32-22-16-10-4)56-54(60(50,39-33-23-17-11-5)40-34-24-18-12-6)58-52(64-56)42-46(62-58)36-30-28-26-20-14-8-2/h41-44H,7-40H2,1-6H3.
What are the key properties of 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene has a molecular weight of 939.65 g/mol, XLogP of 22.46, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is sourced from PubChem (CID 88758026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).