4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C62H70F2N6S8Si — CID 140863746

IUPAC4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F
InChIInChI=1S/C62H70F2N6S8Si/c1-7-13-17-19-23-45-41(63)29-49(73-45)47-27-25-43(71-47)39-33-65-57(59-55(39)67-77-69-59)51-31-53-61(75-51)62-54(79(53,35-37(11-5)21-15-9-3)36-38(12-6)22-16-10-4)32-52(76-62)58-60-56(68-78-70-60)40(34-66-58)44-26-28-48(72-44)50-30-42(64)46(74-50)24-20-18-14-8-2/h25-34,37-38H,7-24,35-36H2,1-6H3
InChIKeyYAPRWYXFSJROFD-UHFFFAOYSA-N
MW1221.90 g/mol
LogP21.36
Rot. Bonds28

About 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 140863746) has the molecular formula C62H70F2N6S8Si and a molecular weight of 1221.90 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID140863746
Molecular FormulaC62H70F2N6S8Si
Molecular Weight1221.90 g/mol
Exact Mass1220.32
IUPAC Name4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F
InChIInChI=1S/C62H70F2N6S8Si/c1-7-13-17-19-23-45-41(63)29-49(73-45)47-27-25-43(71-47)39-33-65-57(59-55(39)67-77-69-59)51-31-53-61(75-51)62-54(79(53,35-37(11-5)21-15-9-3)36-38(12-6)22-16-10-4)32-52(76-62)58-60-56(68-78-70-60)40(34-66-58)44-26-28-48(72-44)50-30-42(64)46(74-50)24-20-18-14-8-2/h25-34,37-38H,7-24,35-36H2,1-6H3
InChIKeyYAPRWYXFSJROFD-UHFFFAOYSA-N
XLogP21.36
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.90
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 140863746) is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F.
What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is YAPRWYXFSJROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70F2N6S8Si/c1-7-13-17-19-23-45-41(63)29-49(73-45)47-27-25-43(71-47)39-33-65-57(59-55(39)67-77-69-59)51-31-53-61(75-51)62-54(79(53,35-37(11-5)21-15-9-3)36-38(12-6)22-16-10-4)32-52(76-62)58-60-56(68-78-70-60)40(34-66-58)44-26-28-48(72-44)50-30-42(64)46(74-50)24-20-18-14-8-2/h25-34,37-38H,7-24,35-36H2,1-6H3.
What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 1221.90 g/mol, XLogP of 21.36, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 140863746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).