2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine

C23H19BrN2 — CID 146497769

IUPAC2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
SMILESC=C(/C=C\C=C/C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C23H19BrN2/c1-3-4-6-9-17(2)21-16-22(18-10-7-5-8-11-18)26-23(25-21)19-12-14-20(24)15-13-19/h3-16H,2H2,1H3/b4-3-,9-6-
InChIKeyWIFDNTOHXYVYLK-UBCGXMOYSA-N
MW403.32 g/mol
LogP6.72
Rot. Bonds5

About 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine

2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine (PubChem CID 146497769) has the molecular formula C23H19BrN2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
PubChem CID146497769
Molecular FormulaC23H19BrN2
Molecular Weight403.32 g/mol
Exact Mass402.07
IUPAC Name2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
SMILESC=C(/C=C\C=C/C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C23H19BrN2/c1-3-4-6-9-17(2)21-16-22(18-10-7-5-8-11-18)26-23(25-21)19-12-14-20(24)15-13-19/h3-16H,2H2,1H3/b4-3-,9-6-
InChIKeyWIFDNTOHXYVYLK-UBCGXMOYSA-N
XLogP6.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 154929027
2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine
CID 134569476
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
4-(4-bromophenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 158306088
4-but-2-en-2-yl-6-[4-[4-(6-hexa-1,3,5-trien-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 123919872
2-(4-bromophenyl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 130452666
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
CID 145384272
4-(4-bromophenyl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 166009976
2-(3-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1,6-naphthyridine
CID 139453594
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-bromo-2,6-diphenylpyrimidine;ethane
CID 142370256

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine?
The IUPAC name of 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine (CID 146497769) is 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine?
The canonical SMILES for 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine is C=C(/C=C\C=C/C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine?
The InChIKey is WIFDNTOHXYVYLK-UBCGXMOYSA-N. The full InChI is InChI=1S/C23H19BrN2/c1-3-4-6-9-17(2)21-16-22(18-10-7-5-8-11-18)26-23(25-21)19-12-14-20(24)15-13-19/h3-16H,2H2,1H3/b4-3-,9-6-.
What are the key properties of 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine?
2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine has a molecular weight of 403.32 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine is sourced from PubChem (CID 146497769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).