3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile

C34H19N5O — CID 169061454

IUPAC3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)c1
InChIInChI=1S/C34H19N5O/c1-37-28-19-24(22-36)18-27(20-28)25-8-14-30(15-9-25)39(29-12-6-23(21-35)7-13-29)31-16-10-26(11-17-31)34-38-32-4-2-3-5-33(32)40-34/h2-20H
InChIKeyFBWQFPAWLXYRDY-UHFFFAOYSA-N
MW513.56 g/mol
LogP8.93
Rot. Bonds5

About 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile

3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile (PubChem CID 169061454) has the molecular formula C34H19N5O and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
PubChem CID169061454
Molecular FormulaC34H19N5O
Molecular Weight513.56 g/mol
Exact Mass513.16
IUPAC Name3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)c1
InChIInChI=1S/C34H19N5O/c1-37-28-19-24(22-36)18-27(20-28)25-8-14-30(15-9-25)39(29-12-6-23(21-35)7-13-29)31-16-10-26(11-17-31)34-38-32-4-2-3-5-33(32)40-34/h2-20H
InChIKeyFBWQFPAWLXYRDY-UHFFFAOYSA-N
XLogP8.93
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061612
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
CID 169061597
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711065
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
CID 164711090
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
4-anthracen-2-yl-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-3-isocyanoaniline
CID 165150291
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile (CID 169061454) is 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)c1.
What is the InChIKey of 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile?
The InChIKey is FBWQFPAWLXYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5O/c1-37-28-19-24(22-36)18-27(20-28)25-8-14-30(15-9-25)39(29-12-6-23(21-35)7-13-29)31-16-10-26(11-17-31)34-38-32-4-2-3-5-33(32)40-34/h2-20H.
What are the key properties of 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile?
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile has a molecular weight of 513.56 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 169061454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).