4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene

C30H32S4 — CID 177402898

IUPAC4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
SMILESCCCc1cc2c3cc(CCC)sc3c3c4sc(CCC)cc4c4cc(CCC)sc4c3c2s1
InChIInChI=1S/C30H32S4/c1-5-9-17-13-21-22-14-18(10-6-2)32-28(22)26-25(27(21)31-17)29-23(15-19(33-29)11-7-3)24-16-20(12-8-4)34-30(24)26/h13-16H,5-12H2,1-4H3
InChIKeyWWBQVTIECXBNNU-UHFFFAOYSA-N
MW520.85 g/mol
LogP11.51
Rot. Bonds8

About 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene

4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene (PubChem CID 177402898) has the molecular formula C30H32S4 and a molecular weight of 520.85 g/mol. Its IUPAC name is 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene.

Molecular Properties

Compound Name4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
PubChem CID177402898
Molecular FormulaC30H32S4
Molecular Weight520.85 g/mol
Exact Mass520.14
IUPAC Name4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene
SMILESCCCc1cc2c3cc(CCC)sc3c3c4sc(CCC)cc4c4cc(CCC)sc4c3c2s1
InChIInChI=1S/C30H32S4/c1-5-9-17-13-21-22-14-18(10-6-2)32-28(22)26-25(27(21)31-17)29-23(15-19(33-29)11-7-3)24-16-20(12-8-4)34-30(24)26/h13-16H,5-12H2,1-4H3
InChIKeyWWBQVTIECXBNNU-UHFFFAOYSA-N
XLogP11.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene with MolForge

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Related Compounds

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CID 86038081
4-ethyl-8-methyl-12-[3-(8-methyl-7,9-dioxo-12-propyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-4-yl)propyl]-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 159665119
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CID 587485
16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
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4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
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CID 152905124
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
5-bromo-2-propylthieno[3,2-b]thiophene
CID 150448843
4-butyl-11-hexyl-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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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
4,9-bis(2-hexyldecyl)-3,10,16,19-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,14,17,20-nonaene
CID 58098946

Frequently Asked Questions

What is the IUPAC name of 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene?
The IUPAC name of 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene (CID 177402898) is 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene.
What is the SMILES notation for 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene?
The canonical SMILES for 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene is CCCc1cc2c3cc(CCC)sc3c3c4sc(CCC)cc4c4cc(CCC)sc4c3c2s1.
What is the InChIKey of 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene?
The InChIKey is WWBQVTIECXBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32S4/c1-5-9-17-13-21-22-14-18(10-6-2)32-28(22)26-25(27(21)31-17)29-23(15-19(33-29)11-7-3)24-16-20(12-8-4)34-30(24)26/h13-16H,5-12H2,1-4H3.
What are the key properties of 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene?
4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene has a molecular weight of 520.85 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,15,20-tetrapropyl-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1,4,6,8,11,13(17),15,18(22),19-nonaene is sourced from PubChem (CID 177402898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).