4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C59H73N5O2S5 — CID 90363285

IUPAC4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(C)c(C)nc56)s4)cc32)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C59H73N5O2S5/c1-8-10-12-14-16-18-20-22-24-26-32-65-46-36-43(34-38(3)57(46)66-33-27-25-23-21-19-17-15-13-11-9-2)64-44-35-40(5)68-58(44)59-45(64)37-50(70-59)47-30-31-49(69-47)52-54-53(60-41(6)42(7)61-54)51(48-29-28-39(4)67-48)55-56(52)63-71-62-55/h28-31,34-37H,8-27,32-33H2,1-7H3
InChIKeyNJIAAIRUXFZBBL-UHFFFAOYSA-N
MW1044.60 g/mol
LogP20.12
Rot. Bonds28

About 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 90363285) has the molecular formula C59H73N5O2S5 and a molecular weight of 1044.60 g/mol. Its IUPAC name is 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID90363285
Molecular FormulaC59H73N5O2S5
Molecular Weight1044.60 g/mol
Exact Mass1043.44
IUPAC Name4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(C)c(C)nc56)s4)cc32)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C59H73N5O2S5/c1-8-10-12-14-16-18-20-22-24-26-32-65-46-36-43(34-38(3)57(46)66-33-27-25-23-21-19-17-15-13-11-9-2)64-44-35-40(5)68-58(44)59-45(64)37-50(70-59)47-30-31-49(69-47)52-54-53(60-41(6)42(7)61-54)51(48-29-28-39(4)67-48)55-56(52)63-71-62-55/h28-31,34-37H,8-27,32-33H2,1-7H3
InChIKeyNJIAAIRUXFZBBL-UHFFFAOYSA-N
XLogP20.12
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.60
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 90363285) is 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(C)c(C)nc56)s4)cc32)cc(C)c1OCCCCCCCCCCCC.
What is the InChIKey of 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is NJIAAIRUXFZBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H73N5O2S5/c1-8-10-12-14-16-18-20-22-24-26-32-65-46-36-43(34-38(3)57(46)66-33-27-25-23-21-19-17-15-13-11-9-2)64-44-35-40(5)68-58(44)59-45(64)37-50(70-59)47-30-31-49(69-47)52-54-53(60-41(6)42(7)61-54)51(48-29-28-39(4)67-48)55-56(52)63-71-62-55/h28-31,34-37H,8-27,32-33H2,1-7H3.
What are the key properties of 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1044.60 g/mol, XLogP of 20.12, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-(3,4-didodecoxy-5-methylphenyl)-10-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-6,7-dimethyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 90363285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).