16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione

C50H59N3O2S3 — CID 132503065

IUPAC16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione
SMILESCCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c2nc3c(nc12)-c1ccc2c4c(ccc-3c14)C(=O)N(CC(CC)CCCC)C2=O
InChIInChI=1S/C50H59N3O2S3/c1-5-9-12-14-16-18-21-33-27-29-56-45(33)47-43-44(48(58-47)46-34(28-30-57-46)22-19-17-15-13-10-6-2)52-42-36-24-26-38-40-37(25-23-35(39(36)40)41(42)51-43)49(54)53(50(38)55)31-32(8-4)20-11-7-3/h23-30,32H,5-22,31H2,1-4H3
InChIKeyVHOGVNCTLVHDGT-UHFFFAOYSA-N
MW830.24 g/mol
LogP15.57
Rot. Bonds22

About 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione

16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione (PubChem CID 132503065) has the molecular formula C50H59N3O2S3 and a molecular weight of 830.24 g/mol. Its IUPAC name is 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione.

Molecular Properties

Compound Name16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione
PubChem CID132503065
Molecular FormulaC50H59N3O2S3
Molecular Weight830.24 g/mol
Exact Mass829.38
IUPAC Name16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione
SMILESCCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c2nc3c(nc12)-c1ccc2c4c(ccc-3c14)C(=O)N(CC(CC)CCCC)C2=O
InChIInChI=1S/C50H59N3O2S3/c1-5-9-12-14-16-18-21-33-27-29-56-45(33)47-43-44(48(58-47)46-34(28-30-57-46)22-19-17-15-13-10-6-2)52-42-36-24-26-38-40-37(25-23-35(39(36)40)41(42)51-43)49(54)53(50(38)55)31-32(8-4)20-11-7-3/h23-30,32H,5-22,31H2,1-4H3
InChIKeyVHOGVNCTLVHDGT-UHFFFAOYSA-N
XLogP15.57
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.24
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione with MolForge

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Related Compounds

6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
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14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
CID 122222572
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
CID 141269539
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
CID 177498098

Frequently Asked Questions

What is the IUPAC name of 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione?
The IUPAC name of 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione (CID 132503065) is 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione.
What is the SMILES notation for 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione?
The canonical SMILES for 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione is CCCCCCCCc1ccsc1-c1sc(-c2sccc2CCCCCCCC)c2nc3c(nc12)-c1ccc2c4c(ccc-3c14)C(=O)N(CC(CC)CCCC)C2=O.
What is the InChIKey of 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione?
The InChIKey is VHOGVNCTLVHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N3O2S3/c1-5-9-12-14-16-18-21-33-27-29-56-45(33)47-43-44(48(58-47)46-34(28-30-57-46)22-19-17-15-13-10-6-2)52-42-36-24-26-38-40-37(25-23-35(39(36)40)41(42)51-43)49(54)53(50(38)55)31-32(8-4)20-11-7-3/h23-30,32H,5-22,31H2,1-4H3.
What are the key properties of 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione?
16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione has a molecular weight of 830.24 g/mol, XLogP of 15.57, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-ethylhexyl)-5,7-bis(3-octylthiophen-2-yl)-6-thia-3,9,16-triazahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2,4,7,9,11,13,18(22),19-nonaene-15,17-dione is sourced from PubChem (CID 132503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).