4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine

C33H29Cl2N5O2 — CID 102288247

IUPAC4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1ccc(N(c2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H29Cl2N5O2/c1-3-41-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)42-4-2)26-13-9-24(10-14-26)6-5-23-7-11-25(12-8-23)36-33-38-31(34)37-32(35)39-33/h5-22H,3-4H2,1-2H3,(H,36,37,38,39)/b6-5+
InChIKeyHPQDEGKJBTXRRI-AATRIKPKSA-N
MW598.53 g/mol
LogP9.36
Rot. Bonds11

About 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine

4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 102288247) has the molecular formula C33H29Cl2N5O2 and a molecular weight of 598.53 g/mol. Its IUPAC name is 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine
PubChem CID102288247
Molecular FormulaC33H29Cl2N5O2
Molecular Weight598.53 g/mol
Exact Mass597.17
IUPAC Name4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine
SMILESCCOc1ccc(N(c2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)cc2)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H29Cl2N5O2/c1-3-41-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)42-4-2)26-13-9-24(10-14-26)6-5-23-7-11-25(12-8-23)36-33-38-31(34)37-32(35)39-33/h5-22H,3-4H2,1-2H3,(H,36,37,38,39)/b6-5+
InChIKeyHPQDEGKJBTXRRI-AATRIKPKSA-N
XLogP9.36
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine (CID 102288247) is 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine is CCOc1ccc(N(c2ccc(/C=C/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3)cc2)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is HPQDEGKJBTXRRI-AATRIKPKSA-N. The full InChI is InChI=1S/C33H29Cl2N5O2/c1-3-41-29-19-15-27(16-20-29)40(28-17-21-30(22-18-28)42-4-2)26-13-9-24(10-14-26)6-5-23-7-11-25(12-8-23)36-33-38-31(34)37-32(35)39-33/h5-22H,3-4H2,1-2H3,(H,36,37,38,39)/b6-5+.
What are the key properties of 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine?
4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 598.53 g/mol, XLogP of 9.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[4-[(E)-2-[4-(4-ethoxy-N-(4-ethoxyphenyl)anilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 102288247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).