2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane

C23H24BrN3 — CID 145257402

IUPAC2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1.CC
InChIInChI=1S/C21H18BrN3.C2H6/c1-3-8-15(4-2)19-23-20(16-9-6-5-7-10-16)25-21(24-19)17-11-13-18(22)14-12-17;1-2/h3-14H,1-2H3;1-2H3/b8-3-,15-4+;
InChIKeyURAOPXBUXTYCLV-PZSDFLJMSA-N
MW422.37 g/mol
LogP6.97
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane

2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane (PubChem CID 145257402) has the molecular formula C23H24BrN3 and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
PubChem CID145257402
Molecular FormulaC23H24BrN3
Molecular Weight422.37 g/mol
Exact Mass421.12
IUPAC Name2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
SMILESC/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1.CC
InChIInChI=1S/C21H18BrN3.C2H6/c1-3-8-15(4-2)19-23-20(16-9-6-5-7-10-16)25-21(24-19)17-11-13-18(22)14-12-17;1-2/h3-14H,1-2H3;1-2H3/b8-3-,15-4+;
InChIKeyURAOPXBUXTYCLV-PZSDFLJMSA-N
XLogP6.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane?
The IUPAC name of 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane (CID 145257402) is 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane?
The canonical SMILES for 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1.CC.
What is the InChIKey of 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane?
The InChIKey is URAOPXBUXTYCLV-PZSDFLJMSA-N. The full InChI is InChI=1S/C21H18BrN3.C2H6/c1-3-8-15(4-2)19-23-20(16-9-6-5-7-10-16)25-21(24-19)17-11-13-18(22)14-12-17;1-2/h3-14H,1-2H3;1-2H3/b8-3-,15-4+;.
What are the key properties of 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane?
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane has a molecular weight of 422.37 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane is sourced from PubChem (CID 145257402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).