(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

C30H23N7O3 — CID 45028635

IUPAC(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C30H23N7O3/c38-27(19-16-21-14-17-26(18-15-21)37(39)40)22-8-7-13-25(20-22)33-30-35-28(31-23-9-3-1-4-10-23)34-29(36-30)32-24-11-5-2-6-12-24/h1-20H,(H3,31,32,33,34,35,36)/b19-16+
InChIKeyIYLIVTCUZWVWAS-KNTRCKAVSA-N
MW529.56 g/mol
LogP6.91
Rot. Bonds10

About (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 45028635) has the molecular formula C30H23N7O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID45028635
Molecular FormulaC30H23N7O3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Name(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C30H23N7O3/c38-27(19-16-21-14-17-26(18-15-21)37(39)40)22-8-7-13-25(20-22)33-30-35-28(31-23-9-3-1-4-10-23)34-29(36-30)32-24-11-5-2-6-12-24/h1-20H,(H3,31,32,33,34,35,36)/b19-16+
InChIKeyIYLIVTCUZWVWAS-KNTRCKAVSA-N
XLogP6.91
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 45028635) is (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is IYLIVTCUZWVWAS-KNTRCKAVSA-N. The full InChI is InChI=1S/C30H23N7O3/c38-27(19-16-21-14-17-26(18-15-21)37(39)40)22-8-7-13-25(20-22)33-30-35-28(31-23-9-3-1-4-10-23)34-29(36-30)32-24-11-5-2-6-12-24/h1-20H,(H3,31,32,33,34,35,36)/b19-16+.
What are the key properties of (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 529.56 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 45028635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).