4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile

C50H49NSi3 — CID 59391192

IUPAC4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile
SMILESC[Si](C)(C)c1ccc(-c2cc(-c3ccc(C#N)cc3)c3ccc4c(-c5ccc([Si](C)(C)C)cc5)cc(-c5ccc([Si](C)(C)C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C50H49NSi3/c1-52(2,3)38-20-14-35(15-21-38)46-30-45(34-12-10-33(32-51)11-13-34)41-26-27-43-47(36-16-22-39(23-17-36)53(4,5)6)31-48(44-29-28-42(46)49(41)50(43)44)37-18-24-40(25-19-37)54(7,8)9/h10-31H,1-9H3
InChIKeyBWAJPIRKNYKYTL-UHFFFAOYSA-N
MW748.21 g/mol
LogP12.76
Rot. Bonds7

About 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile

4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile (PubChem CID 59391192) has the molecular formula C50H49NSi3 and a molecular weight of 748.21 g/mol. Its IUPAC name is 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile
PubChem CID59391192
Molecular FormulaC50H49NSi3
Molecular Weight748.21 g/mol
Exact Mass747.32
IUPAC Name4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile
SMILESC[Si](C)(C)c1ccc(-c2cc(-c3ccc(C#N)cc3)c3ccc4c(-c5ccc([Si](C)(C)C)cc5)cc(-c5ccc([Si](C)(C)C)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C50H49NSi3/c1-52(2,3)38-20-14-35(15-21-38)46-30-45(34-12-10-33(32-51)11-13-34)41-26-27-43-47(36-16-22-39(23-17-36)53(4,5)6)31-48(44-29-28-42(46)49(41)50(43)44)37-18-24-40(25-19-37)54(7,8)9/h10-31H,1-9H3
InChIKeyBWAJPIRKNYKYTL-UHFFFAOYSA-N
XLogP12.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.21
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-[3,8-bis(2,6-dimethylphenyl)-6-(4-trimethylsilylphenyl)pyren-1-yl]phenyl]-trimethylsilane
CID 59391265
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
[3-[6-[3,5-bis(trimethylsilyl)phenyl]-3,8-bis(4-methylphenyl)pyren-1-yl]-5-trimethylsilylphenyl]-trimethylsilane
CID 59391032
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
1-(4-tert-butylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;1-(4-methylphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene;trimethyl-[4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]phenyl]silane
CID 161427818
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
4-[N-[6-(N-[2,4-difluoro-6-(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(4-trimethylsilylphenyl)anilino]benzonitrile
CID 58099279
4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
CID 140615338
4-[25-(4-cyanophenyl)-13,17,31,35-tetramethyl-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]benzonitrile
CID 164933433
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile
CID 140615347

Frequently Asked Questions

What is the IUPAC name of 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile?
The IUPAC name of 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile (CID 59391192) is 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile.
What is the SMILES notation for 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile?
The canonical SMILES for 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile is C[Si](C)(C)c1ccc(-c2cc(-c3ccc(C#N)cc3)c3ccc4c(-c5ccc([Si](C)(C)C)cc5)cc(-c5ccc([Si](C)(C)C)cc5)c5ccc2c3c45)cc1.
What is the InChIKey of 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile?
The InChIKey is BWAJPIRKNYKYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49NSi3/c1-52(2,3)38-20-14-35(15-21-38)46-30-45(34-12-10-33(32-51)11-13-34)41-26-27-43-47(36-16-22-39(23-17-36)53(4,5)6)31-48(44-29-28-42(46)49(41)50(43)44)37-18-24-40(25-19-37)54(7,8)9/h10-31H,1-9H3.
What are the key properties of 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile?
4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile has a molecular weight of 748.21 g/mol, XLogP of 12.76, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 59391192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).