tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane

C44H54Si2 — CID 22061720

IUPACtri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C44H54Si2/c1-29(2)45(30(3)4,31(5)6)19-17-37-23-41-27-43-25-39-21-35-15-13-14-16-36(35)22-40(39)26-44(43)28-42(41)24-38(37)18-20-46(32(7)8,33(9)10)34(11)12/h13-16,21-34H,1-12H3
InChIKeyFYJHGUAKJUGVTL-UHFFFAOYSA-N
MW639.09 g/mol
LogP13.44
Rot. Bonds6

About tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane

tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane (PubChem CID 22061720) has the molecular formula C44H54Si2 and a molecular weight of 639.09 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane.

Molecular Properties

Compound Nametri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane
PubChem CID22061720
Molecular FormulaC44H54Si2
Molecular Weight639.09 g/mol
Exact Mass638.38
IUPAC Nametri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C44H54Si2/c1-29(2)45(30(3)4,31(5)6)19-17-37-23-41-27-43-25-39-21-35-15-13-14-16-36(35)22-40(39)26-44(43)28-42(41)24-38(37)18-20-46(32(7)8,33(9)10)34(11)12/h13-16,21-34H,1-12H3
InChIKeyFYJHGUAKJUGVTL-UHFFFAOYSA-N
XLogP13.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.09
LogP ≤ 513.44
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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Related Compounds

Benzo[a]pyrene
CID 2336
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
7,12-Dimethylbenz(a)anthracene
CID 6001
Dibenzo(a,l)pyrene
CID 9119
DIBENZ(a,h)ANTHRACENE
CID 5889
Dibenzo(a,i)pyrene
CID 9106
Dibenzo(a,h)pyrene
CID 9108
DIBENZO(a,e)PYRENE
CID 9126
Benzo(B)Triphenylene
CID 9164
Perylene
CID 9142
Coronene
CID 9115

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane?
The IUPAC name of tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane (CID 22061720) is tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane.
What is the SMILES notation for tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane?
The canonical SMILES for tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane is CC(C)[Si](C#Cc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane?
The InChIKey is FYJHGUAKJUGVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54Si2/c1-29(2)45(30(3)4,31(5)6)19-17-37-23-41-27-43-25-39-21-35-15-13-14-16-36(35)22-40(39)26-44(43)28-42(41)24-38(37)18-20-46(32(7)8,33(9)10)34(11)12/h13-16,21-34H,1-12H3.
What are the key properties of tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane?
tri(propan-2-yl)-[2-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane has a molecular weight of 639.09 g/mol, XLogP of 13.44, 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-[3-[2-tri(propan-2-yl)silylethynyl]pentacen-2-yl]ethynyl]silane is sourced from PubChem (CID 22061720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).