ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane

C32H32N4O9Si — CID 59664347

IUPACditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane
SMILESCCO[Si](c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H32N4O9Si/c1-8-45-46(31(2,3)4,32(5,6)7)29-17-28(35(41)42)24-15-20-11-18-13-22-23(27(34(39)40)10-9-26(22)33(37)38)14-19(18)12-21(20)16-25(24)30(29)36(43)44/h9-17H,8H2,1-7H3
InChIKeyZJJPORKWZQWPQC-UHFFFAOYSA-N
MW644.71 g/mol
LogP8.72
Rot. Bonds7

About ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane

ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane (PubChem CID 59664347) has the molecular formula C32H32N4O9Si and a molecular weight of 644.71 g/mol. Its IUPAC name is ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane.

Molecular Properties

Compound Nameditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane
PubChem CID59664347
Molecular FormulaC32H32N4O9Si
Molecular Weight644.71 g/mol
Exact Mass644.19
IUPAC Nameditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane
SMILESCCO[Si](c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H32N4O9Si/c1-8-45-46(31(2,3)4,32(5,6)7)29-17-28(35(41)42)24-15-20-11-18-13-22-23(27(34(39)40)10-9-26(22)33(37)38)14-19(18)12-21(20)16-25(24)30(29)36(43)44/h9-17H,8H2,1-7H3
InChIKeyZJJPORKWZQWPQC-UHFFFAOYSA-N
XLogP8.72
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane?
The IUPAC name of ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane (CID 59664347) is ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane.
What is the SMILES notation for ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane?
The canonical SMILES for ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane is CCO[Si](c1cc([N+](=O)[O-])c2cc3cc4cc5c([N+](=O)[O-])ccc([N+](=O)[O-])c5cc4cc3cc2c1[N+](=O)[O-])(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane?
The InChIKey is ZJJPORKWZQWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O9Si/c1-8-45-46(31(2,3)4,32(5,6)7)29-17-28(35(41)42)24-15-20-11-18-13-22-23(27(34(39)40)10-9-26(22)33(37)38)14-19(18)12-21(20)16-25(24)30(29)36(43)44/h9-17H,8H2,1-7H3.
What are the key properties of ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane?
ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane has a molecular weight of 644.71 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-ethoxy-(1,4,8,11-tetranitropentacen-2-yl)silane is sourced from PubChem (CID 59664347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).