tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane

C38H42Si2 — CID 15530605

IUPACtert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)C#Cc1c2cc3ccccc3cc2c(C#C[Si](C)(C)C(C)(C)C)c2cc3ccccc3cc12
InChIInChI=1S/C38H42Si2/c1-37(2,3)39(7,8)21-19-31-33-23-27-15-11-13-17-29(27)25-35(33)32(20-22-40(9,10)38(4,5)6)36-26-30-18-14-12-16-28(30)24-34(31)36/h11-18,23-26H,1-10H3
InChIKeyZRJKLRKLPRUEQI-UHFFFAOYSA-N
MW554.93 g/mol
LogP11.10
Rot. Bonds

About tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane

tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane (PubChem CID 15530605) has the molecular formula C38H42Si2 and a molecular weight of 554.93 g/mol. Its IUPAC name is tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane
PubChem CID15530605
Molecular FormulaC38H42Si2
Molecular Weight554.93 g/mol
Exact Mass554.28
IUPAC Nametert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)C#Cc1c2cc3ccccc3cc2c(C#C[Si](C)(C)C(C)(C)C)c2cc3ccccc3cc12
InChIInChI=1S/C38H42Si2/c1-37(2,3)39(7,8)21-19-31-33-23-27-15-11-13-17-29(27)25-35(33)32(20-22-40(9,10)38(4,5)6)36-26-30-18-14-12-16-28(30)24-34(31)36/h11-18,23-26H,1-10H3
InChIKeyZRJKLRKLPRUEQI-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 511.10
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 tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane (CID 15530605) is tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane is CC(C)(C)[Si](C)(C)C#Cc1c2cc3ccccc3cc2c(C#C[Si](C)(C)C(C)(C)C)c2cc3ccccc3cc12.
What is the InChIKey of tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane?
The InChIKey is ZRJKLRKLPRUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Si2/c1-37(2,3)39(7,8)21-19-31-33-23-27-15-11-13-17-29(27)25-35(33)32(20-22-40(9,10)38(4,5)6)36-26-30-18-14-12-16-28(30)24-34(31)36/h11-18,23-26H,1-10H3.
What are the key properties of tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane?
tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane has a molecular weight of 554.93 g/mol, XLogP of 11.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[13-[2-[tert-butyl(dimethyl)silyl]ethynyl]pentacen-6-yl]ethynyl]-dimethylsilane is sourced from PubChem (CID 15530605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).