4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile

C34H19N5O — CID 169061612

About 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile

4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile (PubChem CID 169061612) has the molecular formula C34H19N5O and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
• PubChem CID: 169061612
• Molecular Formula: C34H19N5O
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.16
• IUPAC Name: 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(C#N)c(C#N)c3)cc2)cc1
• InChI: InChI=1S/C34H19N5O/c35-20-23-5-7-24(8-6-23)25-9-14-29(15-10-25)39(31-18-13-27(21-36)28(19-31)22-37)30-16-11-26(12-17-30)34-38-32-3-1-2-4-33(32)40-34/h1-19H
• InChIKey: LANVREJCVFHXRH-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 100.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile (CID 169061612) is 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccc(N(c3ccc(-c4nc5ccccc5o4)cc3)c3ccc(C#N)c(C#N)c3)cc2)cc1.

What is the InChIKey of 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile?

The InChIKey is LANVREJCVFHXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5O/c35-20-23-5-7-24(8-6-23)25-9-14-29(15-10-25)39(31-18-13-27(21-36)28(19-31)22-37)30-16-11-26(12-17-30)34-38-32-3-1-2-4-33(32)40-34/h1-19H.

What are the key properties of 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile?

4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile has a molecular weight of 513.56 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 169061612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).