2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane

C40H51BrSi2 — CID 138393431

IUPAC2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C40H51BrSi2/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40/h13-18,23-31H,1-12H3
InChIKeyFKJSXWIONKBFJF-UHFFFAOYSA-N
MW667.92 g/mol
LogP13.05
Rot. Bonds6

About 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane

2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 138393431) has the molecular formula C40H51BrSi2 and a molecular weight of 667.92 g/mol. Its IUPAC name is 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID138393431
Molecular FormulaC40H51BrSi2
Molecular Weight667.92 g/mol
Exact Mass666.27
IUPAC Name2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C40H51BrSi2/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40/h13-18,23-31H,1-12H3
InChIKeyFKJSXWIONKBFJF-UHFFFAOYSA-N
XLogP13.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.92
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane (CID 138393431) is 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is FKJSXWIONKBFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51BrSi2/c1-26(2)42(27(3)4,28(5)6)21-19-37-35-15-13-14-16-36(35)38(20-22-43(29(7)8,30(9)10)31(11)12)40-25-33-23-34(41)18-17-32(33)24-39(37)40/h13-18,23-31H,1-12H3.
What are the key properties of 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane?
2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 667.92 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 138393431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).