2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane

C40H28Si — CID 174067448

IUPAC2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane
SMILESC(#C[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2ccccc2)c1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H28Si/c1-4-15-31(16-5-1)32-19-14-24-37(30-32)41(35-20-6-2-7-21-35,36-22-8-3-9-23-36)28-27-40-38-25-12-10-17-33(38)29-34-18-11-13-26-39(34)40/h1-26,29-30H
InChIKeyANCGCHWKCTYZFY-UHFFFAOYSA-N
MW536.75 g/mol
LogP7.72
Rot. Bonds4

About 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane

2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane (PubChem CID 174067448) has the molecular formula C40H28Si and a molecular weight of 536.75 g/mol. Its IUPAC name is 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

Compound Name2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane
PubChem CID174067448
Molecular FormulaC40H28Si
Molecular Weight536.75 g/mol
Exact Mass536.20
IUPAC Name2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane
SMILESC(#C[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2ccccc2)c1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C40H28Si/c1-4-15-31(16-5-1)32-19-14-24-37(30-32)41(35-20-6-2-7-21-35,36-22-8-3-9-23-36)28-27-40-38-25-12-10-17-33(38)29-34-18-11-13-26-39(34)40/h1-26,29-30H
InChIKeyANCGCHWKCTYZFY-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 57.72
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[2-[3-(2-triphenylsilylethynyl)pentacen-1-yl]ethynyl]silane
CID 91375672
benzene;9-ethynylanthracene
CID 161110556
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
9-(3-phenylphenoxy)anthracene
CID 86096458
dichloro-phenyl-(3-phenylphenyl)silane
CID 169003244
9-(2-anthracen-9-ylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706323
9-naphthalen-1-yl-10-[2-(3-phenylphenyl)ethynyl]anthracene
CID 58730017
2-anthracen-2-yl-4-phenanthren-2-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598343
triphenoxy-[2-[14-(2-triphenoxysilylethynyl)pentacen-5-yl]ethynyl]silane
CID 87137511
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
CID 101156959
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane?
The IUPAC name of 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane (CID 174067448) is 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane.
What is the SMILES notation for 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane?
The canonical SMILES for 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane is C(#C[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2ccccc2)c1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane?
The InChIKey is ANCGCHWKCTYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Si/c1-4-15-31(16-5-1)32-19-14-24-37(30-32)41(35-20-6-2-7-21-35,36-22-8-3-9-23-36)28-27-40-38-25-12-10-17-33(38)29-34-18-11-13-26-39(34)40/h1-26,29-30H.
What are the key properties of 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane?
2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane has a molecular weight of 536.75 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-ylethynyl-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 174067448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).