6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione

C30H42N4O2SSi2 — CID 134939911

IUPAC6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione
SMILESCC(C)[Si](C#Cc1nc2c(nc1C#C[Si](C(C)C)(C(C)C)C(C)C)C(=O)c1nsnc1C2=O)(C(C)C)C(C)C
InChIInChI=1S/C30H42N4O2SSi2/c1-17(2)38(18(3)4,19(5)6)15-13-23-24(14-16-39(20(7)8,21(9)10)22(11)12)32-26-25(31-23)29(35)27-28(30(26)36)34-37-33-27/h17-22H,1-12H3
InChIKeyFUXUJIRIJYYNSA-UHFFFAOYSA-N
MW578.93 g/mol
LogP7.24
Rot. Bonds6

About 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione

6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione (PubChem CID 134939911) has the molecular formula C30H42N4O2SSi2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione.

Molecular Properties

Compound Name6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione
PubChem CID134939911
Molecular FormulaC30H42N4O2SSi2
Molecular Weight578.93 g/mol
Exact Mass578.26
IUPAC Name6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione
SMILESCC(C)[Si](C#Cc1nc2c(nc1C#C[Si](C(C)C)(C(C)C)C(C)C)C(=O)c1nsnc1C2=O)(C(C)C)C(C)C
InChIInChI=1S/C30H42N4O2SSi2/c1-17(2)38(18(3)4,19(5)6)15-13-23-24(14-16-39(20(7)8,21(9)10)22(11)12)32-26-25(31-23)29(35)27-28(30(26)36)34-37-33-27/h17-22H,1-12H3
InChIKeyFUXUJIRIJYYNSA-UHFFFAOYSA-N
XLogP7.24
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione?
The IUPAC name of 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione (CID 134939911) is 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione.
What is the SMILES notation for 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione?
The canonical SMILES for 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione is CC(C)[Si](C#Cc1nc2c(nc1C#C[Si](C(C)C)(C(C)C)C(C)C)C(=O)c1nsnc1C2=O)(C(C)C)C(C)C.
What is the InChIKey of 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione?
The InChIKey is FUXUJIRIJYYNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2SSi2/c1-17(2)38(18(3)4,19(5)6)15-13-23-24(14-16-39(20(7)8,21(9)10)22(11)12)32-26-25(31-23)29(35)27-28(30(26)36)34-37-33-27/h17-22H,1-12H3.
What are the key properties of 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione?
6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione has a molecular weight of 578.93 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[2-tri(propan-2-yl)silylethynyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-dione is sourced from PubChem (CID 134939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).