2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine

C21H18BrN3 — CID 163977720

IUPAC2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
SMILESC=C(Br)/C=C\C(=C)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H18BrN3/c1-15(13-14-16(2)22)19-23-20(17-9-5-3-6-10-17)25-21(24-19)18-11-7-4-8-12-18/h3,5-7,9-14H,1-2,4,8H2/b14-13-
InChIKeySVQJCPHNNMMMRN-YPKPFQOOSA-N
MW392.30 g/mol
LogP5.75
Rot. Bonds5

About 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine

2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 163977720) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
PubChem CID163977720
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
SMILESC=C(Br)/C=C\C(=C)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H18BrN3/c1-15(13-14-16(2)22)19-23-20(17-9-5-3-6-10-17)25-21(24-19)18-11-7-4-8-12-18/h3,5-7,9-14H,1-2,4,8H2/b14-13-
InChIKeySVQJCPHNNMMMRN-YPKPFQOOSA-N
XLogP5.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine with MolForge

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Launch Full Analysis

Related Compounds

(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
CID 89110285
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-N-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenylbenzene-1,2-diamine
CID 142351556
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 174349088
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-[(2Z,4E)-hepta-2,4-dien-4-yl]aniline
CID 144906503
12-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 130183985
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine (CID 163977720) is 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine is C=C(Br)/C=C\C(=C)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?
The InChIKey is SVQJCPHNNMMMRN-YPKPFQOOSA-N. The full InChI is InChI=1S/C21H18BrN3/c1-15(13-14-16(2)22)19-23-20(17-9-5-3-6-10-17)25-21(24-19)18-11-7-4-8-12-18/h3,5-7,9-14H,1-2,4,8H2/b14-13-.
What are the key properties of 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine?
2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 392.30 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163977720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).