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

C24H21BrN2 — CID 145370653

IUPAC2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
SMILESC=C/C=C(\C=C/C)c1cc(C2=CC=CCC=C2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C24H21BrN2/c1-3-9-18(10-4-2)22-17-23(19-11-7-5-6-8-12-19)27-24(26-22)20-13-15-21(25)16-14-20/h3-5,7-17H,1,6H2,2H3/b10-4-,18-9+
InChIKeyWAICUUUZFQKCHB-WPAOCOIMSA-N
MW417.35 g/mol
LogP6.95
Rot. Bonds5

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

2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine (PubChem CID 145370653) has the molecular formula C24H21BrN2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
PubChem CID145370653
Molecular FormulaC24H21BrN2
Molecular Weight417.35 g/mol
Exact Mass416.09
IUPAC Name2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
SMILESC=C/C=C(\C=C/C)c1cc(C2=CC=CCC=C2)nc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C24H21BrN2/c1-3-9-18(10-4-2)22-17-23(19-11-7-5-6-8-12-19)27-24(26-22)20-13-15-21(25)16-14-20/h3-5,7-17H,1,6H2,2H3/b10-4-,18-9+
InChIKeyWAICUUUZFQKCHB-WPAOCOIMSA-N
XLogP6.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 56.95
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

4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
CID 146384735
2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
CID 146384950
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
3-[4-[3-[3-[(3E,5Z)-octa-3,5,7-trien-4-yl]phenyl]phenyl]phenyl]cyclohepta-1,3,5-triene
CID 142357133
2-(4-bromophenyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine;ethane
CID 145257402
2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
CID 146497769
4-[3-(4-bromophenyl)phenyl]-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylbenzene
CID 144640238
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazine
CID 139376554
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
CID 142614749
2-cyclohepta-1,6-dien-1-yl-4-[3-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,6-dien-1-yl]phenyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3,5-triazine
CID 172612937
1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 144639814

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?
The IUPAC name of 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine (CID 145370653) is 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine.
What is the SMILES notation for 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?
The canonical SMILES for 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine is C=C/C=C(\C=C/C)c1cc(C2=CC=CCC=C2)nc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?
The InChIKey is WAICUUUZFQKCHB-WPAOCOIMSA-N. The full InChI is InChI=1S/C24H21BrN2/c1-3-9-18(10-4-2)22-17-23(19-11-7-5-6-8-12-19)27-24(26-22)20-13-15-21(25)16-14-20/h3-5,7-17H,1,6H2,2H3/b10-4-,18-9+.
What are the key properties of 2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?
2-(4-bromophenyl)-4-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine has a molecular weight of 417.35 g/mol, XLogP of 6.95, 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-cyclohepta-1,3,6-trien-1-yl-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine is sourced from PubChem (CID 145370653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).