4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 159234257) has the molecular formula C76H97F3N6S8Si and a molecular weight of 1436.27 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name	4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID	159234257
Molecular Formula	C76H97F3N6S8Si
Molecular Weight	1436.27 g/mol
Exact Mass	1434.53
IUPAC Name	4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILES	CCCCCCc1cc(-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(C(F)(F)F)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc2CCCCCC)sc1C
InChI	InChI=1S/C76H97F3N6S8Si/c1-10-18-24-28-34-51-38-61(86-48(51)9)71-52(35-29-25-19-11-2)39-57(87-71)55-44-80-67(69-65(55)82-92-84-69)59-42-63-73(89-59)74-64(94(63,46-49(16-7)32-22-14-5)47-50(17-8)33-23-15-6)43-60(90-74)68-70-66(83-93-85-70)56(45-81-68)58-40-53(36-30-26-20-12-3)72(88-58)62-41-54(37-31-27-21-13-4)75(91-62)76(77,78)79/h38-45,49-50H,10-37,46-47H2,1-9H3
InChIKey	RONVBQUJJBEWRZ-UHFFFAOYSA-N
XLogP	26.65
TPSA	77.34 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	38
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.27
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-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-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-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-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 159234257) is 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-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-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-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-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCc1cc(-c2sc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7cc(CCCCCC)c(-c8cc(CCCCCC)c(C(F)(F)F)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc2CCCCCC)sc1C.

What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is RONVBQUJJBEWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H97F3N6S8Si/c1-10-18-24-28-34-51-38-61(86-48(51)9)71-52(35-29-25-19-11-2)39-57(87-71)55-44-80-67(69-65(55)82-92-84-69)59-42-63-73(89-59)74-64(94(63,46-49(16-7)32-22-14-5)47-50(17-8)33-23-15-6)43-60(90-74)68-70-66(83-93-85-70)56(45-81-68)58-40-53(36-30-26-20-12-3)72(88-58)62-41-54(37-31-27-21-13-4)75(91-62)76(77,78)79/h38-45,49-50H,10-37,46-47H2,1-9H3.

What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?

Where does this data come from?

All data for 4-[7,7-bis(2-ethylhexyl)-10-[7-[4-hexyl-5-(4-hexyl-5-methylthiophen-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-[4-hexyl-5-[4-hexyl-5-(trifluoromethyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 159234257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).