16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene

C46H38S6 — CID 134972858

IUPAC16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene
SMILESCCCc1c(CCC)c2sc3ccc4sc5c(CCC)c(CCC)c6sc7ccc8sccc8c7c6c5c4c3c2c2c1sc1ccc3sccc3c12
InChIInChI=1S/C46H38S6/c1-5-9-23-25(11-7-3)45-41(39-35-27-19-21-47-29(27)13-15-31(35)49-43(23)39)37-33(51-45)17-18-34-38(37)42-40-36-28-20-22-48-30(28)14-16-32(36)50-44(40)24(10-6-2)26(12-8-4)46(42)52-34/h13-22H,5-12H2,1-4H3
InChIKeySPCVBAVTFKZJLO-UHFFFAOYSA-N
MW783.21 g/mol
LogP17.40
Rot. Bonds8

About 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene

16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene (PubChem CID 134972858) has the molecular formula C46H38S6 and a molecular weight of 783.21 g/mol. Its IUPAC name is 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene.

Molecular Properties

Compound Name16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene
PubChem CID134972858
Molecular FormulaC46H38S6
Molecular Weight783.21 g/mol
Exact Mass782.13
IUPAC Name16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene
SMILESCCCc1c(CCC)c2sc3ccc4sc5c(CCC)c(CCC)c6sc7ccc8sccc8c7c6c5c4c3c2c2c1sc1ccc3sccc3c12
InChIInChI=1S/C46H38S6/c1-5-9-23-25(11-7-3)45-41(39-35-27-19-21-47-29(27)13-15-31(35)49-43(23)39)37-33(51-45)17-18-34-38(37)42-40-36-28-20-22-48-30(28)14-16-32(36)50-44(40)24(10-6-2)26(12-8-4)46(42)52-34/h13-22H,5-12H2,1-4H3
InChIKeySPCVBAVTFKZJLO-UHFFFAOYSA-N
XLogP17.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.21
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene?
The IUPAC name of 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene (CID 134972858) is 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene.
What is the SMILES notation for 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene?
The canonical SMILES for 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene is CCCc1c(CCC)c2sc3ccc4sc5c(CCC)c(CCC)c6sc7ccc8sccc8c7c6c5c4c3c2c2c1sc1ccc3sccc3c12.
What is the InChIKey of 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene?
The InChIKey is SPCVBAVTFKZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38S6/c1-5-9-23-25(11-7-3)45-41(39-35-27-19-21-47-29(27)13-15-31(35)49-43(23)39)37-33(51-45)17-18-34-38(37)42-40-36-28-20-22-48-30(28)14-16-32(36)50-44(40)24(10-6-2)26(12-8-4)46(42)52-34/h13-22H,5-12H2,1-4H3.
What are the key properties of 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene?
16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene has a molecular weight of 783.21 g/mol, XLogP of 17.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17,26,27-tetrapropyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5(13),6(10),7,11,16,21,25(40),26,28(39),30(38),31,33(37),35-heptadecaene is sourced from PubChem (CID 134972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).