3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione

C68H82N2O4S5Si — CID 123633918

IUPAC3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CN1C(=O)c2c(-c3ccccc3)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6ccc(-c7ccccc7)s6)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C68H82N2O4S5Si/c1-9-17-27-43(13-5)39-69-65(71)55-56(66(69)72)61(78-59(55)48-33-25-22-26-34-48)51-37-53-63(76-51)64-54(80(53,41-45(15-7)29-19-11-3)42-46(16-8)30-20-12-4)38-52(77-64)62-58-57(67(73)70(68(58)74)40-44(14-6)28-18-10-2)60(79-62)50-36-35-49(75-50)47-31-23-21-24-32-47/h21-26,31-38,43-46H,9-20,27-30,39-42H2,1-8H3
InChIKeyOEQSGDVXXCPJLL-UHFFFAOYSA-N
MW1179.83 g/mol
LogP19.93
Rot. Bonds29

About 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione

3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123633918) has the molecular formula C68H82N2O4S5Si and a molecular weight of 1179.83 g/mol. Its IUPAC name is 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID123633918
Molecular FormulaC68H82N2O4S5Si
Molecular Weight1179.83 g/mol
Exact Mass1178.46
IUPAC Name3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CN1C(=O)c2c(-c3ccccc3)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6ccc(-c7ccccc7)s6)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O
InChIInChI=1S/C68H82N2O4S5Si/c1-9-17-27-43(13-5)39-69-65(71)55-56(66(69)72)61(78-59(55)48-33-25-22-26-34-48)51-37-53-63(76-51)64-54(80(53,41-45(15-7)29-19-11-3)42-46(16-8)30-20-12-4)38-52(77-64)62-58-57(67(73)70(68(58)74)40-44(14-6)28-18-10-2)60(79-62)50-36-35-49(75-50)47-31-23-21-24-32-47/h21-26,31-38,43-46H,9-20,27-30,39-42H2,1-8H3
InChIKeyOEQSGDVXXCPJLL-UHFFFAOYSA-N
XLogP19.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.83
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione (CID 123633918) is 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione is CCCCC(CC)CN1C(=O)c2c(-c3ccccc3)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6ccc(-c7ccccc7)s6)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.
What is the InChIKey of 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is OEQSGDVXXCPJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H82N2O4S5Si/c1-9-17-27-43(13-5)39-69-65(71)55-56(66(69)72)61(78-59(55)48-33-25-22-26-34-48)51-37-53-63(76-51)64-54(80(53,41-45(15-7)29-19-11-3)42-46(16-8)30-20-12-4)38-52(77-64)62-58-57(67(73)70(68(58)74)40-44(14-6)28-18-10-2)60(79-62)50-36-35-49(75-50)47-31-23-21-24-32-47/h21-26,31-38,43-46H,9-20,27-30,39-42H2,1-8H3.
What are the key properties of 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione?
3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1179.83 g/mol, XLogP of 19.93, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7-bis(2-ethylhexyl)-10-[5-(2-ethylhexyl)-4,6-dioxo-1-(5-phenylthiophen-2-yl)thieno[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]-5-(2-ethylhexyl)-1-phenylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123633918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).