7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C50H48N2S4 — CID 102343564

IUPAC7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)Cn1c2ccsc2c2sc(C#Cc3c4ccccc4c(C#Cc4cc5c(s4)c4sccc4n5CC(CC)CCCC)c4ccccc34)cc21
InChIInChI=1S/C50H48N2S4/c1-5-9-15-33(7-3)31-51-43-25-27-53-47(43)49-45(51)29-35(55-49)21-23-41-37-17-11-13-19-39(37)42(40-20-14-12-18-38(40)41)24-22-36-30-46-50(56-36)48-44(26-28-54-48)52(46)32-34(8-4)16-10-6-2/h11-14,17-20,25-30,33-34H,5-10,15-16,31-32H2,1-4H3
InChIKeyCCFGGZXTUULANZ-UHFFFAOYSA-N
MW805.22 g/mol
LogP15.69
Rot. Bonds12

About 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102343564) has the molecular formula C50H48N2S4 and a molecular weight of 805.22 g/mol. Its IUPAC name is 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102343564
Molecular FormulaC50H48N2S4
Molecular Weight805.22 g/mol
Exact Mass804.27
IUPAC Name7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCC(CC)Cn1c2ccsc2c2sc(C#Cc3c4ccccc4c(C#Cc4cc5c(s4)c4sccc4n5CC(CC)CCCC)c4ccccc34)cc21
InChIInChI=1S/C50H48N2S4/c1-5-9-15-33(7-3)31-51-43-25-27-53-47(43)49-45(51)29-35(55-49)21-23-41-37-17-11-13-19-39(37)42(40-20-14-12-18-38(40)41)24-22-36-30-46-50(56-36)48-44(26-28-54-48)52(46)32-34(8-4)16-10-6-2/h11-14,17-20,25-30,33-34H,5-10,15-16,31-32H2,1-4H3
InChIKeyCCFGGZXTUULANZ-UHFFFAOYSA-N
XLogP15.69
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.22
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Related Compounds

7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 25212620
1,4-bis[5-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132594986
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215
2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
CID 141422374
9-(2-decyltetradecyl)carbazole
CID 86094421
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
1,2-dibromo-9-(2-ethylhexyl)carbazole
CID 90003854

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102343564) is 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCC(CC)Cn1c2ccsc2c2sc(C#Cc3c4ccccc4c(C#Cc4cc5c(s4)c4sccc4n5CC(CC)CCCC)c4ccccc34)cc21.
What is the InChIKey of 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is CCFGGZXTUULANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2S4/c1-5-9-15-33(7-3)31-51-43-25-27-53-47(43)49-45(51)29-35(55-49)21-23-41-37-17-11-13-19-39(37)42(40-20-14-12-18-38(40)41)24-22-36-30-46-50(56-36)48-44(26-28-54-48)52(46)32-34(8-4)16-10-6-2/h11-14,17-20,25-30,33-34H,5-10,15-16,31-32H2,1-4H3.
What are the key properties of 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 805.22 g/mol, XLogP of 15.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102343564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).