hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane

C40H52Si — CID 102074673

IUPAChex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane
SMILESCCCCC#C[Si](C#Cc1ccc(CCCCC)cc1)(c1ccccc1)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C40H52Si/c1-9-11-13-18-27-41(37-20-16-14-17-21-37,28-26-35-24-22-34(23-25-35)19-15-12-10-2)40-38(32(5)6)29-36(31(3)4)30-39(40)33(7)8/h14,16-17,20-25,29-33H,9-13,15,19H2,1-8H3
InChIKeyTYXJZWKYMSGFKJ-UHFFFAOYSA-N
MW560.94 g/mol
LogP9.68
Rot. Bonds11

About hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane

hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane (PubChem CID 102074673) has the molecular formula C40H52Si and a molecular weight of 560.94 g/mol. Its IUPAC name is hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane.

Molecular Properties

Compound Namehex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane
PubChem CID102074673
Molecular FormulaC40H52Si
Molecular Weight560.94 g/mol
Exact Mass560.38
IUPAC Namehex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane
SMILESCCCCC#C[Si](C#Cc1ccc(CCCCC)cc1)(c1ccccc1)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C40H52Si/c1-9-11-13-18-27-41(37-20-16-14-17-21-37,28-26-35-24-22-34(23-25-35)19-15-12-10-2)40-38(32(5)6)29-36(31(3)4)30-39(40)33(7)8/h14,16-17,20-25,29-33H,9-13,15,19H2,1-8H3
InChIKeyTYXJZWKYMSGFKJ-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.94
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

hex-1-ynyl-(2-phenylethynyl)-bis(2,4,6-trimethylphenyl)silane
CID 102074670
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-butyl-4-(2-phenylsulfanylethynyl)benzene
CID 19993125
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504

Frequently Asked Questions

What is the IUPAC name of hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane?
The IUPAC name of hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane (CID 102074673) is hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane.
What is the SMILES notation for hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane?
The canonical SMILES for hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane is CCCCC#C[Si](C#Cc1ccc(CCCCC)cc1)(c1ccccc1)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane?
The InChIKey is TYXJZWKYMSGFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52Si/c1-9-11-13-18-27-41(37-20-16-14-17-21-37,28-26-35-24-22-34(23-25-35)19-15-12-10-2)40-38(32(5)6)29-36(31(3)4)30-39(40)33(7)8/h14,16-17,20-25,29-33H,9-13,15,19H2,1-8H3.
What are the key properties of hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane?
hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane has a molecular weight of 560.94 g/mol, XLogP of 9.68, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynyl-[2-(4-pentylphenyl)ethynyl]-phenyl-[2,4,6-tri(propan-2-yl)phenyl]silane is sourced from PubChem (CID 102074673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).