bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine

C23H20BrN3 — CID 145073108

IUPACbromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC#C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CBr
InChIInChI=1S/C22H17N3.CH3Br/c1-3-4-7-12-17(2)20-23-21(18-13-8-5-9-14-18)25-22(24-20)19-15-10-6-11-16-19;1-2/h1,4-16H,2H3;1H3/b7-4-,17-12+;
InChIKeyBGYOXNZKMBDCLC-HBMMBURUSA-N
MW418.34 g/mol
LogP5.81
Rot. Bonds4

About bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine

bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 145073108) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Namebromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID145073108
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC Namebromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC#C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CBr
InChIInChI=1S/C22H17N3.CH3Br/c1-3-4-7-12-17(2)20-23-21(18-13-8-5-9-14-18)25-22(24-20)19-15-10-6-11-16-19;1-2/h1,4-16H,2H3;1H3/b7-4-,17-12+;
InChIKeyBGYOXNZKMBDCLC-HBMMBURUSA-N
XLogP5.81
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2Z,4Z)-hepta-2,4-dienyl]-4-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-6-phenyl-1,3,5-triazine
CID 143301043
2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine
CID 167135729
2-[(E)-but-2-en-2-yl]-4-[3-(3,5-ditert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164834086
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[4-[1-[4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylethyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 130392370
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
2-[(E,4Z)-4-(2-methylidene-1-benzofuran-3-ylidene)but-2-en-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 155357125
8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 139297111
2-ethynyl-4,6-diphenyl-1,3,5-triazine
CID 146852483
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
CID 135245174
2-but-1-en-2-yl-4-[(4E,6Z)-octa-4,6-dien-1-yn-4-yl]-6-phenyl-1,3,5-triazine
CID 143271767
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methyl-6-phenylpyrimidine
CID 137386271

Frequently Asked Questions

What is the IUPAC name of bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 145073108) is bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine is C#C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CBr.
What is the InChIKey of bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is BGYOXNZKMBDCLC-HBMMBURUSA-N. The full InChI is InChI=1S/C22H17N3.CH3Br/c1-3-4-7-12-17(2)20-23-21(18-13-8-5-9-14-18)25-22(24-20)19-15-10-6-11-16-19;1-2/h1,4-16H,2H3;1H3/b7-4-,17-12+;.
What are the key properties of bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine?
bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 418.34 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 145073108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).