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

C23H17BrN2 — CID 134569476

IUPAC2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine
SMILESC#C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C23H17BrN2/c1-3-5-10-17(4-2)21-16-22(18-11-7-6-8-12-18)26-23(25-21)19-13-9-14-20(24)15-19/h2-3,5-16H,1H3/b5-3-,17-10+
InChIKeyVNHCGAKANVDSFZ-MSFFHYLASA-N
MW401.31 g/mol
LogP6.17
Rot. Bonds4

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

2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine (PubChem CID 134569476) has the molecular formula C23H17BrN2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine
PubChem CID134569476
Molecular FormulaC23H17BrN2
Molecular Weight401.31 g/mol
Exact Mass400.06
IUPAC Name2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine
SMILESC#C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(Br)c2)n1
InChIInChI=1S/C23H17BrN2/c1-3-5-10-17(4-2)21-16-22(18-11-7-6-8-12-18)26-23(25-21)19-13-9-14-20(24)15-19/h2-3,5-16H,1H3/b5-3-,17-10+
InChIKeyVNHCGAKANVDSFZ-MSFFHYLASA-N
XLogP6.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenyl)-2,6-diphenylpyrimidine;ethane
CID 142385026
2-(4-bromophenyl)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-phenylpyrimidine
CID 146497769
2-[4-(3-bromophenyl)-6-phenylpyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 154704995
4,6-bis(3-bromophenyl)-2-phenylpyrimidine
CID 71270022
4-[4-[4-(3-bromophenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 155757935
4-[3-[4-(3-bromophenyl)phenyl]phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 155758012
2-(3-bromophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5,6-diphenylpyrazine
CID 171812706
2-[3-(3-bromophenyl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 122548824
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2,6-bis(3-bromophenyl)-4-phenylpyridine
CID 59428691
2-[4-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90135790
2-[4-[4-(3-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 139511345

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine?
The IUPAC name of 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine (CID 134569476) is 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine?
The canonical SMILES for 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine is C#C/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine?
The InChIKey is VNHCGAKANVDSFZ-MSFFHYLASA-N. The full InChI is InChI=1S/C23H17BrN2/c1-3-5-10-17(4-2)21-16-22(18-11-7-6-8-12-18)26-23(25-21)19-13-9-14-20(24)15-19/h2-3,5-16H,1H3/b5-3-,17-10+.
What are the key properties of 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine?
2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine has a molecular weight of 401.31 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenylpyrimidine is sourced from PubChem (CID 134569476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).