N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline

C45H37N3OSi — CID 163602527

IUPACN-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCC1(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)o3)cc2)C=CC=CC1
InChIInChI=1S/C45H37N3OSi/c1-45(33-15-6-16-34-45)48(37-17-7-2-8-18-37)38-29-25-35(26-30-38)43-46-47-44(49-43)36-27-31-42(32-28-36)50(39-19-9-3-10-20-39,40-21-11-4-12-22-40)41-23-13-5-14-24-41/h2-33H,34H2,1H3
InChIKeyGYWKEVFPIOMVPZ-UHFFFAOYSA-N
MW663.90 g/mol
LogP8.19
Rot. Bonds9

About N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline

N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 163602527) has the molecular formula C45H37N3OSi and a molecular weight of 663.90 g/mol. Its IUPAC name is N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound NameN-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID163602527
Molecular FormulaC45H37N3OSi
Molecular Weight663.90 g/mol
Exact Mass663.27
IUPAC NameN-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCC1(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)o3)cc2)C=CC=CC1
InChIInChI=1S/C45H37N3OSi/c1-45(33-15-6-16-34-45)48(37-17-7-2-8-18-37)38-29-25-35(26-30-38)43-46-47-44(49-43)36-27-31-42(32-28-36)50(39-19-9-3-10-20-39,40-21-11-4-12-22-40)41-23-13-5-14-24-41/h2-33H,34H2,1H3
InChIKeyGYWKEVFPIOMVPZ-UHFFFAOYSA-N
XLogP8.19
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenylaniline
CID 70954044
N,N-diphenyl-4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19808215
N-[4-[4-[dibenzothiophen-4-yl-(1-methylcyclohexa-2,4-dien-1-yl)amino]phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 163484374
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
N-[4-[4-(N-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(N-[4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)-naphthalen-1-ylamino]phenyl]phenyl]anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143120722
1-N,1-N,2-N-triphenyl-2-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzene-1,2-diamine
CID 58903757
N,N-diphenyl-4-[2-[5-[2-[4-(N-phenylanilino)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]aniline
CID 102034905
1-N,5-N,5-N-triphenyl-1-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]naphthalene-1,5-diamine
CID 58903547
4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 11235423
2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
CID 101440187
bis(2,2-dimethylpropane);2,5-diphenyl-1,3,4-oxadiazole
CID 160836587
2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 163472098

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 163602527) is N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline is CC1(N(c2ccccc2)c2ccc(-c3nnc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)o3)cc2)C=CC=CC1.
What is the InChIKey of N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is GYWKEVFPIOMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3OSi/c1-45(33-15-6-16-34-45)48(37-17-7-2-8-18-37)38-29-25-35(26-30-38)43-46-47-44(49-43)36-27-31-42(32-28-36)50(39-19-9-3-10-20-39,40-21-11-4-12-22-40)41-23-13-5-14-24-41/h2-33H,34H2,1H3.
What are the key properties of N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 663.90 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-4-[5-(4-triphenylsilylphenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 163602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).