10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione

C99H146N2O6S4 — CID 134530493

IUPAC10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione
SMILESCCCCC(CC)COc1cc(CCCCCCCCCCn2c(=O)c3cc(-c4ccc(-c5ccc(C(C)(CC)CC)s5)s4)sc3c3cc4c(cc32)c2sc(C(C)(C)CC)cc2c(=O)n4CCCCCCCCCCc2cc(OCC(CC)CCCC)cc(OCC(CC)CCCC)c2)cc(OCC(CC)CCCC)c1
InChIInChI=1S/C99H146N2O6S4/c1-15-26-46-72(19-5)68-104-78-58-76(59-79(62-78)105-69-73(20-6)47-27-16-2)50-42-38-34-30-32-36-40-44-56-100-86-65-83-87(64-82(86)94-84(96(100)102)66-91(110-94)90-53-52-88(108-90)89-54-55-92(109-89)99(14,24-10)25-11)101(97(103)85-67-93(111-95(83)85)98(12,13)23-9)57-45-41-37-33-31-35-39-43-51-77-60-80(106-70-74(21-7)48-28-17-3)63-81(61-77)107-71-75(22-8)49-29-18-4/h52-55,58-67,72-75H,15-51,56-57,68-71H2,1-14H3
InChIKeyMDDDOKYMUZRIKY-UHFFFAOYSA-N
MW1588.53 g/mol
LogP31.08
Rot. Bonds57

About 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione

10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione (PubChem CID 134530493) has the molecular formula C99H146N2O6S4 and a molecular weight of 1588.53 g/mol. Its IUPAC name is 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione.

Molecular Properties

Compound Name10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione
PubChem CID134530493
Molecular FormulaC99H146N2O6S4
Molecular Weight1588.53 g/mol
Exact Mass1587.01
IUPAC Name10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione
SMILESCCCCC(CC)COc1cc(CCCCCCCCCCn2c(=O)c3cc(-c4ccc(-c5ccc(C(C)(CC)CC)s5)s4)sc3c3cc4c(cc32)c2sc(C(C)(C)CC)cc2c(=O)n4CCCCCCCCCCc2cc(OCC(CC)CCCC)cc(OCC(CC)CCCC)c2)cc(OCC(CC)CCCC)c1
InChIInChI=1S/C99H146N2O6S4/c1-15-26-46-72(19-5)68-104-78-58-76(59-79(62-78)105-69-73(20-6)47-27-16-2)50-42-38-34-30-32-36-40-44-56-100-86-65-83-87(64-82(86)94-84(96(100)102)66-91(110-94)90-53-52-88(108-90)89-54-55-92(109-89)99(14,24-10)25-11)101(97(103)85-67-93(111-95(83)85)98(12,13)23-9)57-45-41-37-33-31-35-39-43-51-77-60-80(106-70-74(21-7)48-28-17-3)63-81(61-77)107-71-75(22-8)49-29-18-4/h52-55,58-67,72-75H,15-51,56-57,68-71H2,1-14H3
InChIKeyMDDDOKYMUZRIKY-UHFFFAOYSA-N
XLogP31.08
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds57
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.53
LogP ≤ 531.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione with MolForge

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Related Compounds

3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 139501103
9-[5-[4,8-bis(2-ethylhexoxy)-2-[5-[19-[4-(2-ethylhexoxy)phenyl]-10,20-dioxo-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaen-9-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-19-[4-(2-ethylhexoxy)phenyl]-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaene-10,20-dione
CID 132598516
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
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
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(2-ethylhexyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406609
4-[5-[19-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-11,24-bis(2-ethylhexyl)-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaen-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132581562
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione?
The IUPAC name of 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione (CID 134530493) is 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione.
What is the SMILES notation for 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione?
The canonical SMILES for 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione is CCCCC(CC)COc1cc(CCCCCCCCCCn2c(=O)c3cc(-c4ccc(-c5ccc(C(C)(CC)CC)s5)s4)sc3c3cc4c(cc32)c2sc(C(C)(C)CC)cc2c(=O)n4CCCCCCCCCCc2cc(OCC(CC)CCCC)cc(OCC(CC)CCCC)c2)cc(OCC(CC)CCCC)c1.
What is the InChIKey of 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione?
The InChIKey is MDDDOKYMUZRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H146N2O6S4/c1-15-26-46-72(19-5)68-104-78-58-76(59-79(62-78)105-69-73(20-6)47-27-16-2)50-42-38-34-30-32-36-40-44-56-100-86-65-83-87(64-82(86)94-84(96(100)102)66-91(110-94)90-53-52-88(108-90)89-54-55-92(109-89)99(14,24-10)25-11)101(97(103)85-67-93(111-95(83)85)98(12,13)23-9)57-45-41-37-33-31-35-39-43-51-77-60-80(106-70-74(21-7)48-28-17-3)63-81(61-77)107-71-75(22-8)49-29-18-4/h52-55,58-67,72-75H,15-51,56-57,68-71H2,1-14H3.
What are the key properties of 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione?
10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione has a molecular weight of 1588.53 g/mol, XLogP of 31.08, 57 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis[10-[3,5-bis(2-ethylhexoxy)phenyl]decyl]-6-(2-methylbutan-2-yl)-16-[5-[5-(3-methylpentan-3-yl)thiophen-2-yl]thiophen-2-yl]-5,15-dithia-10,20-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaene-9,19-dione is sourced from PubChem (CID 134530493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).