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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C69H93N5O2S5 — CID 118457207

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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(CCCCCC)c(CCCCCC)nc56)s4)cc32)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C69H93N5O2S5/c1-8-12-16-20-22-24-26-28-30-34-42-75-56-46-51(44-48(5)67(56)76-43-35-31-29-27-25-23-21-17-13-9-2)74-54-45-50(7)78-68(54)69-55(74)47-60(80-69)57-40-41-59(79-57)62-64-63(61(58-39-38-49(6)77-58)65-66(62)73-81-72-65)70-52(36-32-18-14-10-3)53(71-64)37-33-19-15-11-4/h38-41,44-47H,8-37,42-43H2,1-7H3
InChIKeyHTKWMBCFYDEOTB-UHFFFAOYSA-N
MW1184.87 g/mol
LogP23.75
Rot. Bonds38

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-dihexyl-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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 118457207) has the molecular formula C69H93N5O2S5 and a molecular weight of 1184.87 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-dihexyl-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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID118457207
Molecular FormulaC69H93N5O2S5
Molecular Weight1184.87 g/mol
Exact Mass1183.59
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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(CCCCCC)c(CCCCCC)nc56)s4)cc32)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C69H93N5O2S5/c1-8-12-16-20-22-24-26-28-30-34-42-75-56-46-51(44-48(5)67(56)76-43-35-31-29-27-25-23-21-17-13-9-2)74-54-45-50(7)78-68(54)69-55(74)47-60(80-69)57-40-41-59(79-57)62-64-63(61(58-39-38-49(6)77-58)65-66(62)73-81-72-65)70-52(36-32-18-14-10-3)53(71-64)37-33-19-15-11-4/h38-41,44-47H,8-37,42-43H2,1-7H3
InChIKeyHTKWMBCFYDEOTB-UHFFFAOYSA-N
XLogP23.75
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.87
LogP ≤ 523.75
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-dihexyl-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-dihexyl-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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 118457207) 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-dihexyl-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-dihexyl-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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCCCCCOc1cc(-n2c3cc(C)sc3c3sc(-c4ccc(-c5c6nsnc6c(-c6ccc(C)s6)c6nc(CCCCCC)c(CCCCCC)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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is HTKWMBCFYDEOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H93N5O2S5/c1-8-12-16-20-22-24-26-28-30-34-42-75-56-46-51(44-48(5)67(56)76-43-35-31-29-27-25-23-21-17-13-9-2)74-54-45-50(7)78-68(54)69-55(74)47-60(80-69)57-40-41-59(79-57)62-64-63(61(58-39-38-49(6)77-58)65-66(62)73-81-72-65)70-52(36-32-18-14-10-3)53(71-64)37-33-19-15-11-4/h38-41,44-47H,8-37,42-43H2,1-7H3.
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-dihexyl-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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1184.87 g/mol, XLogP of 23.75, 38 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-dihexyl-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 118457207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).