(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one

C32H26N6O — CID 45028640

IUPAC(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C32H26N6O/c39-29(19-11-10-14-24-12-4-1-5-13-24)25-20-22-28(23-21-25)35-32-37-30(33-26-15-6-2-7-16-26)36-31(38-32)34-27-17-8-3-9-18-27/h1-23H,(H3,33,34,35,36,37,38)/b14-10+,19-11+
InChIKeyDZMARDRFARGXJK-KMKPNOTNSA-N
MW510.60 g/mol
LogP7.55
Rot. Bonds10

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

(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one (PubChem CID 45028640) has the molecular formula C32H26N6O and a molecular weight of 510.60 g/mol. Its IUPAC name is (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one
PubChem CID45028640
Molecular FormulaC32H26N6O
Molecular Weight510.60 g/mol
Exact Mass510.22
IUPAC Name(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C32H26N6O/c39-29(19-11-10-14-24-12-4-1-5-13-24)25-20-22-28(23-21-25)35-32-37-30(33-26-15-6-2-7-16-26)36-31(38-32)34-27-17-8-3-9-18-27/h1-23H,(H3,33,34,35,36,37,38)/b14-10+,19-11+
InChIKeyDZMARDRFARGXJK-KMKPNOTNSA-N
XLogP7.55
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one (CID 45028640) is (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one?
The InChIKey is DZMARDRFARGXJK-KMKPNOTNSA-N. The full InChI is InChI=1S/C32H26N6O/c39-29(19-11-10-14-24-12-4-1-5-13-24)25-20-22-28(23-21-25)35-32-37-30(33-26-15-6-2-7-16-26)36-31(38-32)34-27-17-8-3-9-18-27/h1-23H,(H3,33,34,35,36,37,38)/b14-10+,19-11+.
What are the key properties of (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one?
(2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one has a molecular weight of 510.60 g/mol, XLogP of 7.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 45028640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).