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

C80H114N2O4S6Si2 — CID 123136845

IUPAC3-[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
SMILESCCCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(CCCCCCCC)C6CCCCC6)c6c5C(=O)N(CCCCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C80H114N2O4S6Si2/c1-10-17-22-25-28-30-32-38-45-81-77(83)66-55(9)88-70(67(66)78(81)84)59-49-62-73(89-59)74-63(93(62,52-56(15-6)41-20-13-4)53-57(16-7)42-21-14-5)50-60(90-74)71-68-69(80(86)82(79(68)85)46-39-33-31-29-26-23-18-11-2)72(92-71)61-51-65-76(91-61)75-64(48-54(8)87-75)94(65,58-43-36-35-37-44-58)47-40-34-27-24-19-12-3/h48-51,56-58H,10-47,52-53H2,1-9H3
InChIKeyIFJKSGLIIPBCKC-UHFFFAOYSA-N
MW1416.38 g/mol
LogP24.36
Rot. Bonds41

About 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-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 (PubChem CID 123136845) has the molecular formula C80H114N2O4S6Si2 and a molecular weight of 1416.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123136845
Molecular FormulaC80H114N2O4S6Si2
Molecular Weight1416.38 g/mol
Exact Mass1414.66
IUPAC Name3-[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
SMILESCCCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(CCCCCCCC)C6CCCCC6)c6c5C(=O)N(CCCCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C80H114N2O4S6Si2/c1-10-17-22-25-28-30-32-38-45-81-77(83)66-55(9)88-70(67(66)78(81)84)59-49-62-73(89-59)74-63(93(62,52-56(15-6)41-20-13-4)53-57(16-7)42-21-14-5)50-60(90-74)71-68-69(80(86)82(79(68)85)46-39-33-31-29-26-23-18-11-2)72(92-71)61-51-65-76(91-61)75-64(48-54(8)87-75)94(65,58-43-36-35-37-44-58)47-40-34-27-24-19-12-3/h48-51,56-58H,10-47,52-53H2,1-9H3
InChIKeyIFJKSGLIIPBCKC-UHFFFAOYSA-N
XLogP24.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.38
LogP ≤ 524.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[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 with MolForge

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Related Compounds

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
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-[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
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-[7,7-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-tert-butyl-1-[10-tert-butyl-7-(2-ethylhexyl)-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-dodecylthieno[3,4-c]pyrrole-4,6-dione
CID 148539359
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-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 58401191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(CCCCCCCC)C6CCCCC6)c6c5C(=O)N(CCCCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 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?
The InChIKey is IFJKSGLIIPBCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H114N2O4S6Si2/c1-10-17-22-25-28-30-32-38-45-81-77(83)66-55(9)88-70(67(66)78(81)84)59-49-62-73(89-59)74-63(93(62,52-56(15-6)41-20-13-4)53-57(16-7)42-21-14-5)50-60(90-74)71-68-69(80(86)82(79(68)85)46-39-33-31-29-26-23-18-11-2)72(92-71)61-51-65-76(91-61)75-64(48-54(8)87-75)94(65,58-43-36-35-37-44-58)47-40-34-27-24-19-12-3/h48-51,56-58H,10-47,52-53H2,1-9H3.
What are the key properties of 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-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 has a molecular weight of 1416.38 g/mol, XLogP of 24.36, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123136845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).