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

C34H33N7O — CID 45028639

IUPAC(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C34H33N7O/c1-3-41(4-2)30-22-15-25(16-23-30)17-24-31(42)26-18-20-29(21-19-26)37-34-39-32(35-27-11-7-5-8-12-27)38-33(40-34)36-28-13-9-6-10-14-28/h5-24H,3-4H2,1-2H3,(H3,35,36,37,38,39,40)/b24-17+
InChIKeyBSDWIIDHZIPBNX-JJIBRWJFSA-N
MW555.69 g/mol
LogP7.84
Rot. Bonds12

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

(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (PubChem CID 45028639) has the molecular formula C34H33N7O and a molecular weight of 555.69 g/mol. Its IUPAC name is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
PubChem CID45028639
Molecular FormulaC34H33N7O
Molecular Weight555.69 g/mol
Exact Mass555.27
IUPAC Name(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C34H33N7O/c1-3-41(4-2)30-22-15-25(16-23-30)17-24-31(42)26-18-20-29(21-19-26)37-34-39-32(35-27-11-7-5-8-12-27)38-33(40-34)36-28-13-9-6-10-14-28/h5-24H,3-4H2,1-2H3,(H3,35,36,37,38,39,40)/b24-17+
InChIKeyBSDWIIDHZIPBNX-JJIBRWJFSA-N
XLogP7.84
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one (CID 45028639) is (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
The InChIKey is BSDWIIDHZIPBNX-JJIBRWJFSA-N. The full InChI is InChI=1S/C34H33N7O/c1-3-41(4-2)30-22-15-25(16-23-30)17-24-31(42)26-18-20-29(21-19-26)37-34-39-32(35-27-11-7-5-8-12-27)38-33(40-34)36-28-13-9-6-10-14-28/h5-24H,3-4H2,1-2H3,(H3,35,36,37,38,39,40)/b24-17+.
What are the key properties of (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one?
(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one has a molecular weight of 555.69 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-[4-(diethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 45028639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).