4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile

C50H46N4Si2 — CID 123343861

IUPAC4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(/C=C/c3ccc4cc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)ccc4c3)cc2)c2ccc([Si](C)(C)C)cc2)cc1
InChIInChI=1S/C50H46N4Si2/c1-52-42-17-24-45(25-18-42)53(46-26-30-49(31-27-46)55(2,3)4)43-19-11-37(12-20-43)8-9-38-10-15-41-35-48(23-16-40(41)34-38)54(44-21-13-39(36-51)14-22-44)47-28-32-50(33-29-47)56(5,6)7/h8-35H,2-7H3/b9-8+
InChIKeyNKVCWHRUHBTNTI-CMDGGOBGSA-N
MW759.12 g/mol
LogP13.46
Rot. Bonds10

About 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 123343861) has the molecular formula C50H46N4Si2 and a molecular weight of 759.12 g/mol. Its IUPAC name is 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
PubChem CID123343861
Molecular FormulaC50H46N4Si2
Molecular Weight759.12 g/mol
Exact Mass758.33
IUPAC Name4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(/C=C/c3ccc4cc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)ccc4c3)cc2)c2ccc([Si](C)(C)C)cc2)cc1
InChIInChI=1S/C50H46N4Si2/c1-52-42-17-24-45(25-18-42)53(46-26-30-49(31-27-46)55(2,3)4)43-19-11-37(12-20-43)8-9-38-10-15-41-35-48(23-16-40(41)34-38)54(44-21-13-39(36-51)14-22-44)47-28-32-50(33-29-47)56(5,6)7/h8-35H,2-7H3/b9-8+
InChIKeyNKVCWHRUHBTNTI-CMDGGOBGSA-N
XLogP13.46
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
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-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile
CID 140615347
4-(N-[23-(N-(4-isocyanophenyl)-4-methylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1,3(15),4(13),5,7(12),8,10,16,19(28),20(25),21,23,26-tridecaen-9-yl]-4-trimethylsilylanilino)benzonitrile
CID 158410603
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
CID 155644962
4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
4-(4-cyano-N-[23-(4-cyano-N-(4-isocyanophenyl)anilino)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile
CID 155644994
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
CID 156626050
4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425
4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile
CID 140873246

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?
The IUPAC name of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile (CID 123343861) is 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?
The canonical SMILES for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(/C=C/c3ccc4cc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)ccc4c3)cc2)c2ccc([Si](C)(C)C)cc2)cc1.
What is the InChIKey of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?
The InChIKey is NKVCWHRUHBTNTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C50H46N4Si2/c1-52-42-17-24-45(25-18-42)53(46-26-30-49(31-27-46)55(2,3)4)43-19-11-37(12-20-43)8-9-38-10-15-41-35-48(23-16-40(41)34-38)54(44-21-13-39(36-51)14-22-44)47-28-32-50(33-29-47)56(5,6)7/h8-35H,2-7H3/b9-8+.
What are the key properties of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?
4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 759.12 g/mol, XLogP of 13.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 123343861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).