2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile

C55H80N4O3S2 — CID 71518344

IUPAC2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCCCCCCCOc1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C55H80N4O3S2/c1-4-7-10-13-16-19-22-25-28-31-35-60-50-39-46(59-48-34-38-63-54(48)55-49(59)41-52(64-55)47(44-58)45(42-56)43-57)40-51(61-36-32-29-26-23-20-17-14-11-8-5-2)53(50)62-37-33-30-27-24-21-18-15-12-9-6-3/h34,38-41H,4-33,35-37H2,1-3H3
InChIKeyCQTFIQVKEQUXIZ-UHFFFAOYSA-N
MW909.40 g/mol
LogP18.13
Rot. Bonds38

About 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile

2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 71518344) has the molecular formula C55H80N4O3S2 and a molecular weight of 909.40 g/mol. Its IUPAC name is 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
PubChem CID71518344
Molecular FormulaC55H80N4O3S2
Molecular Weight909.40 g/mol
Exact Mass908.57
IUPAC Name2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCCCCCCCOc1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C55H80N4O3S2/c1-4-7-10-13-16-19-22-25-28-31-35-60-50-39-46(59-48-34-38-63-54(48)55-49(59)41-52(64-55)47(44-58)45(42-56)43-57)40-51(61-36-32-29-26-23-20-17-14-11-8-5-2)53(50)62-37-33-30-27-24-21-18-15-12-9-6-3/h34,38-41H,4-33,35-37H2,1-3H3
InChIKeyCQTFIQVKEQUXIZ-UHFFFAOYSA-N
XLogP18.13
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.40
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile (CID 71518344) is 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile is CCCCCCCCCCCCOc1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is CQTFIQVKEQUXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N4O3S2/c1-4-7-10-13-16-19-22-25-28-31-35-60-50-39-46(59-48-34-38-63-54(48)55-49(59)41-52(64-55)47(44-58)45(42-56)43-57)40-51(61-36-32-29-26-23-20-17-14-11-8-5-2)53(50)62-37-33-30-27-24-21-18-15-12-9-6-3/h34,38-41H,4-33,35-37H2,1-3H3.
What are the key properties of 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 909.40 g/mol, XLogP of 18.13, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 71518344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).