8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C57H81N11S2 — CID 88853517

IUPAC8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCCCCCCCCC(CCCCCCCC)n1c2nc(C)ncc2c2cnc(-c3ccc(-c4c5nnn(CCCCCCCC)c5c(-c5ccc(C)s5)c5nnn(CCCCCCCC)c45)s3)nc21
InChIInChI=1S/C57H81N11S2/c1-7-11-15-19-23-27-31-43(32-28-24-20-16-12-8-2)68-56-44(39-58-42(6)60-56)45-40-59-55(61-57(45)68)48-36-35-47(70-48)50-52-53(66(65-63-52)37-29-25-21-17-13-9-3)49(46-34-33-41(5)69-46)51-54(50)67(64-62-51)38-30-26-22-18-14-10-4/h33-36,39-40,43H,7-32,37-38H2,1-6H3
InChIKeyCUOPABDBEVAUHS-UHFFFAOYSA-N
MW984.49 g/mol
LogP17.37
Rot. Bonds32

About 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 88853517) has the molecular formula C57H81N11S2 and a molecular weight of 984.49 g/mol. Its IUPAC name is 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID88853517
Molecular FormulaC57H81N11S2
Molecular Weight984.49 g/mol
Exact Mass983.61
IUPAC Name8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCCCCCCCCC(CCCCCCCC)n1c2nc(C)ncc2c2cnc(-c3ccc(-c4c5nnn(CCCCCCCC)c5c(-c5ccc(C)s5)c5nnn(CCCCCCCC)c45)s3)nc21
InChIInChI=1S/C57H81N11S2/c1-7-11-15-19-23-27-31-43(32-28-24-20-16-12-8-2)68-56-44(39-58-42(6)60-56)45-40-59-55(61-57(45)68)48-36-35-47(70-48)50-52-53(66(65-63-52)37-29-25-21-17-13-9-3)49(46-34-33-41(5)69-46)51-54(50)67(64-62-51)38-30-26-22-18-14-10-4/h33-36,39-40,43H,7-32,37-38H2,1-6H3
InChIKeyCUOPABDBEVAUHS-UHFFFAOYSA-N
XLogP17.37
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.49
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 88853517) is 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CCCCCCCCC(CCCCCCCC)n1c2nc(C)ncc2c2cnc(-c3ccc(-c4c5nnn(CCCCCCCC)c5c(-c5ccc(C)s5)c5nnn(CCCCCCCC)c45)s3)nc21.
What is the InChIKey of 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is CUOPABDBEVAUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H81N11S2/c1-7-11-15-19-23-27-31-43(32-28-24-20-16-12-8-2)68-56-44(39-58-42(6)60-56)45-40-59-55(61-57(45)68)48-36-35-47(70-48)50-52-53(66(65-63-52)37-29-25-21-17-13-9-3)49(46-34-33-41(5)69-46)51-54(50)67(64-62-51)38-30-26-22-18-14-10-4/h33-36,39-40,43H,7-32,37-38H2,1-6H3.
What are the key properties of 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 984.49 g/mol, XLogP of 17.37, 32 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptadecan-9-yl-5-methyl-11-[5-[4-(5-methylthiophen-2-yl)-3,7-dioctyltriazolo[4,5-f]benzotriazol-8-yl]thiophen-2-yl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 88853517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).