3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

C78H100N2O4S8Si2 — CID 123185281

IUPAC3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(c6ccc(CCCC)s6)c6ccc(CCCC)s6)c6c5C(=O)N(CCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C78H100N2O4S8Si2/c1-11-19-25-27-29-31-41-79-75(81)64-50(10)86-68(65(64)76(79)82)55-44-58-71(89-55)72-59(93(58,47-51(17-7)33-21-13-3)48-52(18-8)34-22-14-4)45-56(90-72)69-66-67(78(84)80(77(66)83)42-32-30-28-26-20-12-2)70(92-69)57-46-61-74(91-57)73-60(43-49(9)85-73)94(61,62-39-37-53(87-62)35-23-15-5)63-40-38-54(88-63)36-24-16-6/h37-40,43-46,51-52H,11-36,41-42,47-48H2,1-10H3
InChIKeyUEKOTRSSXONNMS-UHFFFAOYSA-N
MW1442.38 g/mol
LogP21.73
Rot. Bonds37

About 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione

3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123185281) has the molecular formula C78H100N2O4S8Si2 and a molecular weight of 1442.38 g/mol. Its IUPAC name is 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID123185281
Molecular FormulaC78H100N2O4S8Si2
Molecular Weight1442.38 g/mol
Exact Mass1440.50
IUPAC Name3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(c6ccc(CCCC)s6)c6ccc(CCCC)s6)c6c5C(=O)N(CCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C78H100N2O4S8Si2/c1-11-19-25-27-29-31-41-79-75(81)64-50(10)86-68(65(64)76(79)82)55-44-58-71(89-55)72-59(93(58,47-51(17-7)33-21-13-3)48-52(18-8)34-22-14-4)45-56(90-72)69-66-67(78(84)80(77(66)83)42-32-30-28-26-20-12-2)70(92-69)57-46-61-74(91-57)73-60(43-49(9)85-73)94(61,62-39-37-53(87-62)35-23-15-5)63-40-38-54(88-63)36-24-16-6/h37-40,43-46,51-52H,11-36,41-42,47-48H2,1-10H3
InChIKeyUEKOTRSSXONNMS-UHFFFAOYSA-N
XLogP21.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.38
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

5-decyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 123333185
5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 123385671
3-[10-[1-(7-cyclohexyl-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-decyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-decyl-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 123136845
3-[10-[1-(7-cyclohexyl-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-decyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-decyl-1-methylthieno[3,4-c]pyrrole-4,6-dione;3-[10-[1-(7,7-didecyl-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 158667962
1-methyl-3-(10-methyl-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 123579224
3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride
CID 160991806
3-[7,7-bis(2-ethylhexyl)-10-[1-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,6-dibromo-2-octyl-5H-silolo[3,4-c]pyrrole-1,3-dione;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride
CID 158193222
3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-[(E)-3-oxobut-1-enyl]thieno[3,4-c]pyrrole-4,6-dione
CID 90363248
3-[10-[1-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361954
3-[7-(4-butylphenyl)-7-(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-(4-octylphenyl)thieno[3,4-c]pyrrole-4,6-dione
CID 123938267
3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361966
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

Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 123185281) is 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(c6ccc(CCCC)s6)c6ccc(CCCC)s6)c6c5C(=O)N(CCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is UEKOTRSSXONNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H100N2O4S8Si2/c1-11-19-25-27-29-31-41-79-75(81)64-50(10)86-68(65(64)76(79)82)55-44-58-71(89-55)72-59(93(58,47-51(17-7)33-21-13-3)48-52(18-8)34-22-14-4)45-56(90-72)69-66-67(78(84)80(77(66)83)42-32-30-28-26-20-12-2)70(92-69)57-46-61-74(91-57)73-60(43-49(9)85-73)94(61,62-39-37-53(87-62)35-23-15-5)63-40-38-54(88-63)36-24-16-6/h37-40,43-46,51-52H,11-36,41-42,47-48H2,1-10H3.
What are the key properties of 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione?
3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1442.38 g/mol, XLogP of 21.73, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-[7,7-bis(5-butylthiophen-2-yl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123185281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).