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

C29H23BrN2 — CID 171812706

IUPAC2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine
SMILESC=C/C(=C\C=C/C)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C29H23BrN2/c1-3-5-13-21(4-2)26-29(24-18-12-19-25(30)20-24)32-28(23-16-10-7-11-17-23)27(31-26)22-14-8-6-9-15-22/h3-20H,2H2,1H3/b5-3-,21-13+
InChIKeyWAXMSWWUSBIYQV-BWFWUWGJSA-N
MW479.42 g/mol
LogP8.39
Rot. Bonds6

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

2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine (PubChem CID 171812706) has the molecular formula C29H23BrN2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine
PubChem CID171812706
Molecular FormulaC29H23BrN2
Molecular Weight479.42 g/mol
Exact Mass478.10
IUPAC Name2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine
SMILESC=C/C(=C\C=C/C)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C29H23BrN2/c1-3-5-13-21(4-2)26-29(24-18-12-19-25(30)20-24)32-28(23-16-10-7-11-17-23)27(31-26)22-14-8-6-9-15-22/h3-20H,2H2,1H3/b5-3-,21-13+
InChIKeyWAXMSWWUSBIYQV-BWFWUWGJSA-N
XLogP8.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 58.39
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

5-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-phenylpyrimidine
CID 130452753
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
4-(3-bromophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyridine
CID 143850700
1-bromo-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenylimidazo[2,1-b][1,3]benzoxazole
CID 142553612
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine
CID 134569476
2-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-phenylquinoxaline
CID 143718934
1-butyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-2-phenylimidazole
CID 142815100
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylphenyl]-5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine
CID 144969354
6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53354729
6-(3-bromophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 159353991

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine?
The IUPAC name of 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine (CID 171812706) is 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine.
What is the SMILES notation for 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine?
The canonical SMILES for 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine is C=C/C(=C\C=C/C)c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine?
The InChIKey is WAXMSWWUSBIYQV-BWFWUWGJSA-N. The full InChI is InChI=1S/C29H23BrN2/c1-3-5-13-21(4-2)26-29(24-18-12-19-25(30)20-24)32-28(23-16-10-7-11-17-23)27(31-26)22-14-8-6-9-15-22/h3-20H,2H2,1H3/b5-3-,21-13+.
What are the key properties of 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine?
2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine has a molecular weight of 479.42 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine is sourced from PubChem (CID 171812706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).