trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane

C28H26N4O11Si2 — CID 174526434

IUPACtrimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane
SMILESCO[Si](OC)(OC)c1c([Si](C)(C)C)c([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-]
InChIInChI=1S/C28H26N4O11Si2/c1-41-45(42-2,43-3)28-26(32(39)40)22-14-18-10-16-12-20-19(23(29(33)34)7-8-24(20)30(35)36)11-15(16)9-17(18)13-21(22)25(31(37)38)27(28)44(4,5)6/h7-14H,1-6H3
InChIKeyYRCAAFDQYFVANA-UHFFFAOYSA-N
MW650.71 g/mol
LogP5.56
Rot. Bonds9

About trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane

trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane (PubChem CID 174526434) has the molecular formula C28H26N4O11Si2 and a molecular weight of 650.71 g/mol. Its IUPAC name is trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane.

Molecular Properties

Compound Nametrimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane
PubChem CID174526434
Molecular FormulaC28H26N4O11Si2
Molecular Weight650.71 g/mol
Exact Mass650.11
IUPAC Nametrimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane
SMILESCO[Si](OC)(OC)c1c([Si](C)(C)C)c([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-]
InChIInChI=1S/C28H26N4O11Si2/c1-41-45(42-2,43-3)28-26(32(39)40)22-14-18-10-16-12-20-19(23(29(33)34)7-8-24(20)30(35)36)11-15(16)9-17(18)13-21(22)25(31(37)38)27(28)44(4,5)6/h7-14H,1-6H3
InChIKeyYRCAAFDQYFVANA-UHFFFAOYSA-N
XLogP5.56
TPSA200.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane?
The IUPAC name of trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane (CID 174526434) is trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane.
What is the SMILES notation for trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane?
The canonical SMILES for trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane is CO[Si](OC)(OC)c1c([Si](C)(C)C)c([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-].
What is the InChIKey of trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane?
The InChIKey is YRCAAFDQYFVANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O11Si2/c1-41-45(42-2,43-3)28-26(32(39)40)22-14-18-10-16-12-20-19(23(29(33)34)7-8-24(20)30(35)36)11-15(16)9-17(18)13-21(22)25(31(37)38)27(28)44(4,5)6/h7-14H,1-6H3.
What are the key properties of trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane?
trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane has a molecular weight of 650.71 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy-(1,4,8,11-tetranitro-3-trimethylsilylpentacen-2-yl)silane is sourced from PubChem (CID 174526434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).