(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile

C28H18BrN3 — CID 153425535

IUPAC(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H18BrN3/c1-31-28(22-12-16-23(29)17-13-22)27(20-30)21-14-18-26(19-15-21)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H/b28-27-
InChIKeyQZFDNAWVPJHIGH-DQSJHHFOSA-N
MW476.38 g/mol
LogP8.23
Rot. Bonds5

About (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile

(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile (PubChem CID 153425535) has the molecular formula C28H18BrN3 and a molecular weight of 476.38 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
PubChem CID153425535
Molecular FormulaC28H18BrN3
Molecular Weight476.38 g/mol
Exact Mass475.07
IUPAC Name(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C28H18BrN3/c1-31-28(22-12-16-23(29)17-13-22)27(20-30)21-14-18-26(19-15-21)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H/b28-27-
InChIKeyQZFDNAWVPJHIGH-DQSJHHFOSA-N
XLogP8.23
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile (CID 153425535) is (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile is [C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
The InChIKey is QZFDNAWVPJHIGH-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H18BrN3/c1-31-28(22-12-16-23(29)17-13-22)27(20-30)21-14-18-26(19-15-21)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19H/b28-27-.
What are the key properties of (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile?
(E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile has a molecular weight of 476.38 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-3-isocyano-2-[4-(N-phenylanilino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 153425535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).