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

C102H98N4O8S4 — CID 132598516

IUPAC9-[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
SMILESCCCCC(CC)COc1ccc(-c2c(=O)n3c4ccccc4c4c(-c5ccc(-c6cc7c(OCC(CC)CCCC)c8sc(-c9ccc(-c%10c(=O)n%11c%12ccccc%12c%12c(-c%13ccc(OCC(CC)CCCC)cc%13)c(=O)n%13c%14ccccc%14c%10c%13c%12%11)s9)cc8c(OCC(CC)CCCC)c7s6)s5)c(=O)n5c6ccccc6c2c5c43)cc1
InChIInChI=1S/C102H98N4O8S4/c1-9-17-29-59(13-5)55-111-65-45-41-63(42-46-65)83-85-67-33-21-25-37-73(67)105-91(85)93-87(69-35-23-27-39-75(69)103(93)99(83)107)89(101(105)109)79-51-49-77(115-79)81-53-71-95(113-57-61(15-7)31-19-11-3)98-72(96(97(71)117-81)114-58-62(16-8)32-20-12-4)54-82(118-98)78-50-52-80(116-78)90-88-70-36-24-28-40-76(70)104-94(88)92-86(68-34-22-26-38-74(68)106(92)102(90)110)84(100(104)108)64-43-47-66(48-44-64)112-56-60(14-6)30-18-10-2/h21-28,33-54,59-62H,9-20,29-32,55-58H2,1-8H3
InChIKeyUPCYBAFPYYTVSK-UHFFFAOYSA-N
MW1636.19 g/mol
LogP27.74
Rot. Bonds34

About 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

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 (PubChem CID 132598516) has the molecular formula C102H98N4O8S4 and a molecular weight of 1636.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID132598516
Molecular FormulaC102H98N4O8S4
Molecular Weight1636.19 g/mol
Exact Mass1634.63
IUPAC Name9-[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
SMILESCCCCC(CC)COc1ccc(-c2c(=O)n3c4ccccc4c4c(-c5ccc(-c6cc7c(OCC(CC)CCCC)c8sc(-c9ccc(-c%10c(=O)n%11c%12ccccc%12c%12c(-c%13ccc(OCC(CC)CCCC)cc%13)c(=O)n%13c%14ccccc%14c%10c%13c%12%11)s9)cc8c(OCC(CC)CCCC)c7s6)s5)c(=O)n5c6ccccc6c2c5c43)cc1
InChIInChI=1S/C102H98N4O8S4/c1-9-17-29-59(13-5)55-111-65-45-41-63(42-46-65)83-85-67-33-21-25-37-73(67)105-91(85)93-87(69-35-23-27-39-75(69)103(93)99(83)107)89(101(105)109)79-51-49-77(115-79)81-53-71-95(113-57-61(15-7)31-19-11-3)98-72(96(97(71)117-81)114-58-62(16-8)32-20-12-4)54-82(118-98)78-50-52-80(116-78)90-88-70-36-24-28-40-76(70)104-94(88)92-86(68-34-22-26-38-74(68)106(92)102(90)110)84(100(104)108)64-43-47-66(48-44-64)112-56-60(14-6)30-18-10-2/h21-28,33-54,59-62H,9-20,29-32,55-58H2,1-8H3
InChIKeyUPCYBAFPYYTVSK-UHFFFAOYSA-N
XLogP27.74
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.19
LogP ≤ 527.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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CID 118103749
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
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
5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
CID 155928330
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
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
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COc1ccc(-c2c(=O)n3c4ccccc4c4c(-c5ccc(-c6cc7c(OCC(CC)CCCC)c8sc(-c9ccc(-c%10c(=O)n%11c%12ccccc%12c%12c(-c%13ccc(OCC(CC)CCCC)cc%13)c(=O)n%13c%14ccccc%14c%10c%13c%12%11)s9)cc8c(OCC(CC)CCCC)c7s6)s5)c(=O)n5c6ccccc6c2c5c43)cc1.
What is the InChIKey of 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?
The InChIKey is UPCYBAFPYYTVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H98N4O8S4/c1-9-17-29-59(13-5)55-111-65-45-41-63(42-46-65)83-85-67-33-21-25-37-73(67)105-91(85)93-87(69-35-23-27-39-75(69)103(93)99(83)107)89(101(105)109)79-51-49-77(115-79)81-53-71-95(113-57-61(15-7)31-19-11-3)98-72(96(97(71)117-81)114-58-62(16-8)32-20-12-4)54-82(118-98)78-50-52-80(116-78)90-88-70-36-24-28-40-76(70)104-94(88)92-86(68-34-22-26-38-74(68)106(92)102(90)110)84(100(104)108)64-43-47-66(48-44-64)112-56-60(14-6)30-18-10-2/h21-28,33-54,59-62H,9-20,29-32,55-58H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1636.19 g/mol, XLogP of 27.74, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).