2-pentacen-6-ylethynyl-tri(propan-2-yl)silane

C33H34Si — CID 141495098

IUPAC2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3
InChIKeyTYMIFCXSAJCWTA-UHFFFAOYSA-N
MW458.72 g/mol
LogP9.87
Rot. Bonds3

About 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane

2-pentacen-6-ylethynyl-tri(propan-2-yl)silane (PubChem CID 141495098) has the molecular formula C33H34Si and a molecular weight of 458.72 g/mol. Its IUPAC name is 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
PubChem CID141495098
Molecular FormulaC33H34Si
Molecular Weight458.72 g/mol
Exact Mass458.24
IUPAC Name2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3
InChIKeyTYMIFCXSAJCWTA-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 59.87
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
1-Methylpyrene
CID 16932
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
5-Methylchrysene
CID 19427
Benzo(B)Triphenylene
CID 9164

Frequently Asked Questions

What is the IUPAC name of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane (CID 141495098) is 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The InChIKey is TYMIFCXSAJCWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3.
What are the key properties of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane has a molecular weight of 458.72 g/mol, XLogP of 9.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 141495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).