3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile

C44H35N3Si — CID 89006196

IUPAC3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
SMILESC[Si](C)(C)c1ccccc1N(c1cccc(C#N)c1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C44H35N3Si/c1-48(2,3)42-20-11-10-19-41(42)47(36-18-12-13-31(29-36)30-45)40-28-24-33-21-25-37-39(27-23-32-22-26-38(40)44(33)43(32)37)46(34-14-6-4-7-15-34)35-16-8-5-9-17-35/h4-29H,1-3H3
InChIKeyABSWNXUNUPEUER-UHFFFAOYSA-N
MW633.87 g/mol
LogP11.94
Rot. Bonds7

About 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile

3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile (PubChem CID 89006196) has the molecular formula C44H35N3Si and a molecular weight of 633.87 g/mol. Its IUPAC name is 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile.

Molecular Properties

Compound Name3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
PubChem CID89006196
Molecular FormulaC44H35N3Si
Molecular Weight633.87 g/mol
Exact Mass633.26
IUPAC Name3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
SMILESC[Si](C)(C)c1ccccc1N(c1cccc(C#N)c1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C44H35N3Si/c1-48(2,3)42-20-11-10-19-41(42)47(36-18-12-13-31(29-36)30-45)40-28-24-33-21-25-37-39(27-23-32-22-26-38(40)44(33)43(32)37)46(34-14-6-4-7-15-34)35-16-8-5-9-17-35/h4-29H,1-3H3
InChIKeyABSWNXUNUPEUER-UHFFFAOYSA-N
XLogP11.94
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(N-[6-(N-(3-cyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]-3-trimethylsilylanilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)-3-trimethylsilylanilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(3-trimethylsilyl-N-[6-(N-(3-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 157480791
1-N,6-N-diphenyl-1-N,6-N-bis(3-trimethylsilylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;6-N-(2-methylphenyl)-1-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 160928353
1-N-(4-isocyanophenyl)-6-N,6-N-diphenyl-1-N-(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59592481
1-N,6-N-bis(4-isocyanophenyl)-1-N,6-N-bis(2-trimethylsilylphenyl)pyrene-1,6-diamine
CID 59592451
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
2-(N-[6-(N-(2-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3-(N-[6-(N-(3-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile
CID 160642788
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 59592441

Frequently Asked Questions

What is the IUPAC name of 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile?
The IUPAC name of 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile (CID 89006196) is 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile.
What is the SMILES notation for 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile?
The canonical SMILES for 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile is C[Si](C)(C)c1ccccc1N(c1cccc(C#N)c1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile?
The InChIKey is ABSWNXUNUPEUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3Si/c1-48(2,3)42-20-11-10-19-41(42)47(36-18-12-13-31(29-36)30-45)40-28-24-33-21-25-37-39(27-23-32-22-26-38(40)44(33)43(32)37)46(34-14-6-4-7-15-34)35-16-8-5-9-17-35/h4-29H,1-3H3.
What are the key properties of 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile?
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile has a molecular weight of 633.87 g/mol, XLogP of 11.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 89006196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).