5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene

C26H25BrN2 — CID 144696850

IUPAC5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene
SMILESBrc1cccc(-c2cnc(-c3ccccc3)nc2C2=CCCC=C2)c1.C/C=C\C
InChIInChI=1S/C22H17BrN2.C4H8/c23-19-13-7-12-18(14-19)20-15-24-22(17-10-5-2-6-11-17)25-21(20)16-8-3-1-4-9-16;1-3-4-2/h2-3,5-15H,1,4H2;3-4H,1-2H3/b;4-3-
InChIKeyCPZFTKRCCLMGIK-QGAMPUOQSA-N
MW445.40 g/mol
LogP7.89
Rot. Bonds3

About 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene

5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene (PubChem CID 144696850) has the molecular formula C26H25BrN2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene
PubChem CID144696850
Molecular FormulaC26H25BrN2
Molecular Weight445.40 g/mol
Exact Mass444.12
IUPAC Name5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene
SMILESBrc1cccc(-c2cnc(-c3ccccc3)nc2C2=CCCC=C2)c1.C/C=C\C
InChIInChI=1S/C22H17BrN2.C4H8/c23-19-13-7-12-18(14-19)20-15-24-22(17-10-5-2-6-11-17)25-21(20)16-8-3-1-4-9-16;1-3-4-2/h2-3,5-15H,1,4H2;3-4H,1-2H3/b;4-3-
InChIKeyCPZFTKRCCLMGIK-QGAMPUOQSA-N
XLogP7.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-ylquinazoline
CID 134432211
1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
CID 140797896
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
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
CID 144734477
2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
4-[6-[6-(9-cyclohexa-1,5-dien-1-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 91164569

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene?
The IUPAC name of 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene (CID 144696850) is 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene.
What is the SMILES notation for 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene?
The canonical SMILES for 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene is Brc1cccc(-c2cnc(-c3ccccc3)nc2C2=CCCC=C2)c1.C/C=C\C.
What is the InChIKey of 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene?
The InChIKey is CPZFTKRCCLMGIK-QGAMPUOQSA-N. The full InChI is InChI=1S/C22H17BrN2.C4H8/c23-19-13-7-12-18(14-19)20-15-24-22(17-10-5-2-6-11-17)25-21(20)16-8-3-1-4-9-16;1-3-4-2/h2-3,5-15H,1,4H2;3-4H,1-2H3/b;4-3-.
What are the key properties of 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene?
5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene has a molecular weight of 445.40 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene is sourced from PubChem (CID 144696850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).