(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile

C33H35N3 — CID 158938003

About (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile

(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile (PubChem CID 158938003) has the molecular formula C33H35N3 and a molecular weight of 473.66 g/mol. Its IUPAC name is (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
• PubChem CID: 158938003
• Molecular Formula: C33H35N3
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.28
• IUPAC Name: (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
• SMILES: [C-]#[N+]/C(=C\c1ccc(C)cc1)c1ccc(/C(C#N)=C/c2ccc(N(CCCC)CCCC)cc2)cc1
• InChI: InChI=1S/C33H35N3/c1-5-7-21-36(22-8-6-2)32-19-13-27(14-20-32)23-31(25-34)29-15-17-30(18-16-29)33(35-4)24-28-11-9-26(3)10-12-28/h9-20,23-24H,5-8,21-22H2,1-3H3/b31-23+,33-24-
• InChIKey: UZHRTDNOBJZHMX-FRLFPXTKSA-N
• XLogP: 8.88
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile (CID 158938003) is (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc(C)cc1)c1ccc(/C(C#N)=C/c2ccc(N(CCCC)CCCC)cc2)cc1.

What is the InChIKey of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile?

The InChIKey is UZHRTDNOBJZHMX-FRLFPXTKSA-N. The full InChI is InChI=1S/C33H35N3/c1-5-7-21-36(22-8-6-2)32-19-13-27(14-20-32)23-31(25-34)29-15-17-30(18-16-29)33(35-4)24-28-11-9-26(3)10-12-28/h9-20,23-24H,5-8,21-22H2,1-3H3/b31-23+,33-24-.

What are the key properties of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile?

(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile has a molecular weight of 473.66 g/mol, XLogP of 8.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 158938003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).