(3,4-diethynylpentacen-2-yl)-trimethylsilane

C29H22Si — CID 173196475

IUPAC(3,4-diethynylpentacen-2-yl)-trimethylsilane
SMILESC#Cc1c([Si](C)(C)C)cc2cc3cc4cc5ccccc5cc4cc3cc2c1C#C
InChIInChI=1S/C29H22Si/c1-6-26-27(7-2)29(30(3,4)5)18-25-16-23-14-21-12-19-10-8-9-11-20(19)13-22(21)15-24(23)17-28(25)26/h1-2,8-18H,3-5H3
InChIKeyULMYHSFHLCKIEK-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.81
Rot. Bonds1

About (3,4-diethynylpentacen-2-yl)-trimethylsilane

(3,4-diethynylpentacen-2-yl)-trimethylsilane (PubChem CID 173196475) has the molecular formula C29H22Si and a molecular weight of 398.58 g/mol. Its IUPAC name is (3,4-diethynylpentacen-2-yl)-trimethylsilane.

Molecular Properties

Compound Name(3,4-diethynylpentacen-2-yl)-trimethylsilane
PubChem CID173196475
Molecular FormulaC29H22Si
Molecular Weight398.58 g/mol
Exact Mass398.15
IUPAC Name(3,4-diethynylpentacen-2-yl)-trimethylsilane
SMILESC#Cc1c([Si](C)(C)C)cc2cc3cc4cc5ccccc5cc4cc3cc2c1C#C
InChIInChI=1S/C29H22Si/c1-6-26-27(7-2)29(30(3,4)5)18-25-16-23-14-21-12-19-10-8-9-11-20(19)13-22(21)15-24(23)17-28(25)26/h1-2,8-18H,3-5H3
InChIKeyULMYHSFHLCKIEK-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.81
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 (3,4-diethynylpentacen-2-yl)-trimethylsilane?
The IUPAC name of (3,4-diethynylpentacen-2-yl)-trimethylsilane (CID 173196475) is (3,4-diethynylpentacen-2-yl)-trimethylsilane.
What is the SMILES notation for (3,4-diethynylpentacen-2-yl)-trimethylsilane?
The canonical SMILES for (3,4-diethynylpentacen-2-yl)-trimethylsilane is C#Cc1c([Si](C)(C)C)cc2cc3cc4cc5ccccc5cc4cc3cc2c1C#C.
What is the InChIKey of (3,4-diethynylpentacen-2-yl)-trimethylsilane?
The InChIKey is ULMYHSFHLCKIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Si/c1-6-26-27(7-2)29(30(3,4)5)18-25-16-23-14-21-12-19-10-8-9-11-20(19)13-22(21)15-24(23)17-28(25)26/h1-2,8-18H,3-5H3.
What are the key properties of (3,4-diethynylpentacen-2-yl)-trimethylsilane?
(3,4-diethynylpentacen-2-yl)-trimethylsilane has a molecular weight of 398.58 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethynylpentacen-2-yl)-trimethylsilane is sourced from PubChem (CID 173196475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).