tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

C45H53F3Si2 — CID 139042993

IUPACtri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(C(F)(F)F)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C45H53F3Si2/c1-28(2)49(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-50(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46,47)48)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3
InChIKeyKGWZJXJSZIZHMV-UHFFFAOYSA-N
MW707.09 g/mol
LogP14.46
Rot. Bonds6

About tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (PubChem CID 139042993) has the molecular formula C45H53F3Si2 and a molecular weight of 707.09 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
PubChem CID139042993
Molecular FormulaC45H53F3Si2
Molecular Weight707.09 g/mol
Exact Mass706.36
IUPAC Nametri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(C(F)(F)F)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C45H53F3Si2/c1-28(2)49(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-50(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46,47)48)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3
InChIKeyKGWZJXJSZIZHMV-UHFFFAOYSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 514.46
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'}

Analyze tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (CID 139042993) is tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc(C(F)(F)F)ccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The InChIKey is KGWZJXJSZIZHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3Si2/c1-28(2)49(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-50(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46,47)48)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane has a molecular weight of 707.09 g/mol, XLogP of 14.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is sourced from PubChem (CID 139042993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).