ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate

C54H58GeN4O2S4 — CID 132518733

IUPACethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate
SMILESCCCCC(CC)C[Ge]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3cnc(-c4ccc(C(=O)OCC)s4)c4nsnc34)cc21
InChIInChI=1S/C54H58GeN4O2S4/c1-6-11-19-36(8-3)33-55(34-37(9-4)20-12-7-2)43-31-47(38-25-27-41(28-26-38)59(39-21-15-13-16-22-39)40-23-17-14-18-24-40)63-52(43)53-44(55)32-48(64-53)42-35-56-50(51-49(42)57-65-58-51)45-29-30-46(62-45)54(60)61-10-5/h13-18,21-32,35-37H,6-12,19-20,33-34H2,1-5H3
InChIKeyZYMGHBBQWHQPAB-UHFFFAOYSA-N
MW995.96 g/mol
LogP15.89
Rot. Bonds20

About ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate

ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate (PubChem CID 132518733) has the molecular formula C54H58GeN4O2S4 and a molecular weight of 995.96 g/mol. Its IUPAC name is ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate
PubChem CID132518733
Molecular FormulaC54H58GeN4O2S4
Molecular Weight995.96 g/mol
Exact Mass996.27
IUPAC Nameethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate
SMILESCCCCC(CC)C[Ge]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3cnc(-c4ccc(C(=O)OCC)s4)c4nsnc34)cc21
InChIInChI=1S/C54H58GeN4O2S4/c1-6-11-19-36(8-3)33-55(34-37(9-4)20-12-7-2)43-31-47(38-25-27-41(28-26-38)59(39-21-15-13-16-22-39)40-23-17-14-18-24-40)63-52(43)53-44(55)32-48(64-53)42-35-56-50(51-49(42)57-65-58-51)45-29-30-46(62-45)54(60)61-10-5/h13-18,21-32,35-37H,6-12,19-20,33-34H2,1-5H3
InChIKeyZYMGHBBQWHQPAB-UHFFFAOYSA-N
XLogP15.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.96
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 88529901
4-(1,3-benzothiazol-2-yl)-7-[10-[4-(1,3-benzothiazol-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-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]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-(1,3-benzothiazol-2-yl)-4-[10-[7-(1,3-benzothiazol-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-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]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[2-[4-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline
CID 159158802
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
CID 58825940
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
(E)-3-[5-[7-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid
CID 132500791
N,N-dibutyl-2-[4-[10-[7-[5-(dibutylamino)thieno[3,2-b]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-5-amine
CID 164934099
7-[7,7-bis(2-ethylhexyl)-10-[4-(5-thiophen-2-ylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(5-thiophen-2-ylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-dihexyl-10-[7-[5-(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-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-[7,7-dihexyl-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-dihexyl-10-[7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-[7,7-dihexyl-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 159460584
4,7-bis[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[4-(4-butylphenyl)phenyl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 157065513
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
4-[10-(7-bromo-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline
CID 67951182

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate (CID 132518733) is ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate is CCCCC(CC)C[Ge]1(CC(CC)CCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3cnc(-c4ccc(C(=O)OCC)s4)c4nsnc34)cc21.
What is the InChIKey of ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is ZYMGHBBQWHQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58GeN4O2S4/c1-6-11-19-36(8-3)33-55(34-37(9-4)20-12-7-2)43-31-47(38-25-27-41(28-26-38)59(39-21-15-13-16-22-39)40-23-17-14-18-24-40)63-52(43)53-44(55)32-48(64-53)42-35-56-50(51-49(42)57-65-58-51)45-29-30-46(62-45)54(60)61-10-5/h13-18,21-32,35-37H,6-12,19-20,33-34H2,1-5H3.
What are the key properties of ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate?
ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 995.96 g/mol, XLogP of 15.89, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 132518733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).