5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione

C72H87NO4S4 — CID 121266135

IUPAC5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
SMILESCCCCCCCN1C(=O)c2oc3c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C(CC)(CCC)c7ccccc7)cc6c(-c6ccc(CC(CC)CCCC)o6)c5s4)sc([C@@](C)(CCC)c4ccccc4)c3c2C1=O
InChIInChI=1S/C72H87NO4S4/c1-10-18-21-22-29-42-73-69(74)62-61-63(77-64(62)70(73)75)67(81-68(61)71(9,40-13-4)49-32-25-23-26-33-49)57-45-53-60(56-39-37-52(78-56)44-48(16-7)31-20-12-3)66-54(46-58(80-66)72(17-8,41-14-5)50-34-27-24-28-35-50)59(65(53)79-57)55-38-36-51(76-55)43-47(15-6)30-19-11-2/h23-28,32-39,45-48H,10-22,29-31,40-44H2,1-9H3/t47?,48?,71-,72?/m0/s1
InChIKeyYWMRRPSUXGSYQQ-QCVODBPBSA-N
MW1158.76 g/mol
LogP23.27
Rot. Bonds30

About 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione

5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione (PubChem CID 121266135) has the molecular formula C72H87NO4S4 and a molecular weight of 1158.76 g/mol. Its IUPAC name is 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione.

Molecular Properties

Compound Name5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
PubChem CID121266135
Molecular FormulaC72H87NO4S4
Molecular Weight1158.76 g/mol
Exact Mass1157.55
IUPAC Name5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
SMILESCCCCCCCN1C(=O)c2oc3c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C(CC)(CCC)c7ccccc7)cc6c(-c6ccc(CC(CC)CCCC)o6)c5s4)sc([C@@](C)(CCC)c4ccccc4)c3c2C1=O
InChIInChI=1S/C72H87NO4S4/c1-10-18-21-22-29-42-73-69(74)62-61-63(77-64(62)70(73)75)67(81-68(61)71(9,40-13-4)49-32-25-23-26-33-49)57-45-53-60(56-39-37-52(78-56)44-48(16-7)31-20-12-3)66-54(46-58(80-66)72(17-8,41-14-5)50-34-27-24-28-35-50)59(65(53)79-57)55-38-36-51(76-55)43-47(15-6)30-19-11-2/h23-28,32-39,45-48H,10-22,29-31,40-44H2,1-9H3/t47?,48?,71-,72?/m0/s1
InChIKeyYWMRRPSUXGSYQQ-QCVODBPBSA-N
XLogP23.27
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.76
LogP ≤ 523.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione with MolForge

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Related Compounds

3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one
CID 148625474
2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
CID 144588017
decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118258936
5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 159408927
(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 102593401
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 159829947
ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 144587960
1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 123230443
CID 161442565
CID 161442565
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?
The IUPAC name of 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione (CID 121266135) is 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione.
What is the SMILES notation for 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?
The canonical SMILES for 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione is CCCCCCCN1C(=O)c2oc3c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C(CC)(CCC)c7ccccc7)cc6c(-c6ccc(CC(CC)CCCC)o6)c5s4)sc([C@@](C)(CCC)c4ccccc4)c3c2C1=O.
What is the InChIKey of 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?
The InChIKey is YWMRRPSUXGSYQQ-QCVODBPBSA-N. The full InChI is InChI=1S/C72H87NO4S4/c1-10-18-21-22-29-42-73-69(74)62-61-63(77-64(62)70(73)75)67(81-68(61)71(9,40-13-4)49-32-25-23-26-33-49)57-45-53-60(56-39-37-52(78-56)44-48(16-7)31-20-12-3)66-54(46-58(80-66)72(17-8,41-14-5)50-34-27-24-28-35-50)59(65(53)79-57)55-38-36-51(76-55)43-47(15-6)30-19-11-2/h23-28,32-39,45-48H,10-22,29-31,40-44H2,1-9H3/t47?,48?,71-,72?/m0/s1.
What are the key properties of 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?
5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione has a molecular weight of 1158.76 g/mol, XLogP of 23.27, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione is sourced from PubChem (CID 121266135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).