3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene

C40H16S4 — CID 132572487

IUPAC3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene
SMILESc1ccc2c(c1)c1c3ccsc3c3c4sccc4c4c5ccccc5c5c6ccsc6c6c7sccc7c2c2c1c3c4c5c62
InChIInChI=1S/C40H16S4/c1-2-6-18-17(5-1)25-21-9-13-41-37(21)35-33-29(25)30-26(18)22-10-14-42-38(22)36-34(30)32-28(24-12-16-44-40(24)36)20-8-4-3-7-19(20)27(31(32)33)23-11-15-43-39(23)35/h1-16H
InChIKeyUKIZMJIURHTVAG-UHFFFAOYSA-N
MW624.84 g/mol
LogP14.08
Rot. Bonds

About 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene

3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene (PubChem CID 132572487) has the molecular formula C40H16S4 and a molecular weight of 624.84 g/mol. Its IUPAC name is 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene.

Molecular Properties

Compound Name3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene
PubChem CID132572487
Molecular FormulaC40H16S4
Molecular Weight624.84 g/mol
Exact Mass624.01
IUPAC Name3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene
SMILESc1ccc2c(c1)c1c3ccsc3c3c4sccc4c4c5ccccc5c5c6ccsc6c6c7sccc7c2c2c1c3c4c5c62
InChIInChI=1S/C40H16S4/c1-2-6-18-17(5-1)25-21-9-13-41-37(21)35-33-29(25)30-26(18)22-10-14-42-38(22)36-34(30)32-28(24-12-16-44-40(24)36)20-8-4-3-7-19(20)27(31(32)33)23-11-15-43-39(23)35/h1-16H
InChIKeyUKIZMJIURHTVAG-UHFFFAOYSA-N
XLogP14.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene with MolForge

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Related Compounds

nonacyclo[20.6.4.02,7.08,30.09,14.015,31.016,21.023,28.029,32]dotriaconta-1(29),2,4,6,8(30),9,11,13,15(31),16,18,20,22(32),23,25,27-hexadecaene
CID 102166669
13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
CID 58420654
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
6-fluoro-4,5-diphenylbenzo[e][1]benzothiole
CID 102335430
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
thieno[3,2-b][1]benzothiole
CID 605457
4-chlorothieno[3,2-c]quinoline
CID 11701333
hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene;methanethiol
CID 159766512

Frequently Asked Questions

What is the IUPAC name of 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene?
The IUPAC name of 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene (CID 132572487) is 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene.
What is the SMILES notation for 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene?
The canonical SMILES for 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene is c1ccc2c(c1)c1c3ccsc3c3c4sccc4c4c5ccccc5c5c6ccsc6c6c7sccc7c2c2c1c3c4c5c62.
What is the InChIKey of 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene?
The InChIKey is UKIZMJIURHTVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16S4/c1-2-6-18-17(5-1)25-21-9-13-41-37(21)35-33-29(25)30-26(18)22-10-14-42-38(22)36-34(30)32-28(24-12-16-44-40(24)36)20-8-4-3-7-19(20)27(31(32)33)23-11-15-43-39(23)35/h1-16H.
What are the key properties of 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene?
3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene has a molecular weight of 624.84 g/mol, XLogP of 14.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18,22,41-tetrathiatridecacyclo[31.6.5.02,6.07,38.08,13.014,37.015,19.020,36.021,25.026,35.027,32.034,39.040,44]tetratetraconta-1,4,6,8,10,12,14,16,19,21(25),23,26(35),27,29,31,33,36,38,40(44),42-icosaene is sourced from PubChem (CID 132572487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).