4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C67H69N3O2S5 — CID 59827150

IUPAC4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESC#CC#CC#CC#COc1ccc(-c2nc3c(-c4sc(-c5cc6c(s5)c5sc(-c7cc(CCC)c(C)s7)cc5n6CCCCCCCCC)cc4CCC)sc(C)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C67H69N3O2S5/c1-8-13-16-19-22-23-26-39-70-54-44-58(56-42-50(29-11-4)46(6)73-56)76-65(54)66-55(70)45-59(77-66)57-43-51(30-12-5)64(75-57)67-63-60(47(7)74-67)68-61(48-31-35-52(36-32-48)71-40-27-24-20-17-14-9-2)62(69-63)49-33-37-53(38-34-49)72-41-28-25-21-18-15-10-3/h3,31-38,42-45H,8-9,11-14,16-17,19-20,22-24,26-27,29-30,39-40H2,1-2,4-7H3
InChIKeyCCVOPFUHDPUNFP-UHFFFAOYSA-N
MW1108.64 g/mol
LogP20.37
Rot. Bonds26

About 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 59827150) has the molecular formula C67H69N3O2S5 and a molecular weight of 1108.64 g/mol. Its IUPAC name is 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID59827150
Molecular FormulaC67H69N3O2S5
Molecular Weight1108.64 g/mol
Exact Mass1107.40
IUPAC Name4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESC#CC#CC#CC#COc1ccc(-c2nc3c(-c4sc(-c5cc6c(s5)c5sc(-c7cc(CCC)c(C)s7)cc5n6CCCCCCCCC)cc4CCC)sc(C)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C67H69N3O2S5/c1-8-13-16-19-22-23-26-39-70-54-44-58(56-42-50(29-11-4)46(6)73-56)76-65(54)66-55(70)45-59(77-66)57-43-51(30-12-5)64(75-57)67-63-60(47(7)74-67)68-61(48-31-35-52(36-32-48)71-40-27-24-20-17-14-9-2)62(69-63)49-33-37-53(38-34-49)72-41-28-25-21-18-15-10-3/h3,31-38,42-45H,8-9,11-14,16-17,19-20,22-24,26-27,29-30,39-40H2,1-2,4-7H3
InChIKeyCCVOPFUHDPUNFP-UHFFFAOYSA-N
XLogP20.37
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.64
LogP ≤ 520.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 59827150) is 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is C#CC#CC#CC#COc1ccc(-c2nc3c(-c4sc(-c5cc6c(s5)c5sc(-c7cc(CCC)c(C)s7)cc5n6CCCCCCCCC)cc4CCC)sc(C)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is CCVOPFUHDPUNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69N3O2S5/c1-8-13-16-19-22-23-26-39-70-54-44-58(56-42-50(29-11-4)46(6)73-56)76-65(54)66-55(70)45-59(77-66)57-43-51(30-12-5)64(75-57)67-63-60(47(7)74-67)68-61(48-31-35-52(36-32-48)71-40-27-24-20-17-14-9-2)62(69-63)49-33-37-53(38-34-49)72-41-28-25-21-18-15-10-3/h3,31-38,42-45H,8-9,11-14,16-17,19-20,22-24,26-27,29-30,39-40H2,1-2,4-7H3.
What are the key properties of 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 1108.64 g/mol, XLogP of 20.37, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-methyl-3-(4-octa-1,3,5,7-tetraynoxyphenyl)-2-(4-octoxyphenyl)thieno[3,4-b]pyrazin-5-yl]-4-propylthiophen-2-yl]-10-(5-methyl-4-propylthiophen-2-yl)-7-nonyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 59827150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).