[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid

C39H33BN2O2 — CID 174027986

IUPAC[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid
SMILESC/C=C(\C=C(/C)C1=CC=CC=CC1)c1cc(-c2ccc(-c3ccc(B(O)O)cc3)c3ccccc23)nc(-c2ccccc2)n1
InChIInChI=1S/C39H33BN2O2/c1-3-28(25-27(2)29-13-7-4-5-8-14-29)37-26-38(42-39(41-37)31-15-9-6-10-16-31)36-24-23-33(34-17-11-12-18-35(34)36)30-19-21-32(22-20-30)40(43)44/h3-13,15-26,43-44H,14H2,1-2H3/b27-25+,28-3+
InChIKeyFKOXAFRSZDGYEH-YPMDOGFESA-N
MW572.52 g/mol
LogP8.10
Rot. Bonds7

About [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid

[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid (PubChem CID 174027986) has the molecular formula C39H33BN2O2 and a molecular weight of 572.52 g/mol. Its IUPAC name is [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid
PubChem CID174027986
Molecular FormulaC39H33BN2O2
Molecular Weight572.52 g/mol
Exact Mass572.26
IUPAC Name[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid
SMILESC/C=C(\C=C(/C)C1=CC=CC=CC1)c1cc(-c2ccc(-c3ccc(B(O)O)cc3)c3ccccc23)nc(-c2ccccc2)n1
InChIInChI=1S/C39H33BN2O2/c1-3-28(25-27(2)29-13-7-4-5-8-14-29)37-26-38(42-39(41-37)31-15-9-6-10-16-31)36-24-23-33(34-17-11-12-18-35(34)36)30-19-21-32(22-20-30)40(43)44/h3-13,15-26,43-44H,14H2,1-2H3/b27-25+,28-3+
InChIKeyFKOXAFRSZDGYEH-YPMDOGFESA-N
XLogP8.10
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid?
The IUPAC name of [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid (CID 174027986) is [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid?
The canonical SMILES for [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid is C/C=C(\C=C(/C)C1=CC=CC=CC1)c1cc(-c2ccc(-c3ccc(B(O)O)cc3)c3ccccc23)nc(-c2ccccc2)n1.
What is the InChIKey of [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid?
The InChIKey is FKOXAFRSZDGYEH-YPMDOGFESA-N. The full InChI is InChI=1S/C39H33BN2O2/c1-3-28(25-27(2)29-13-7-4-5-8-14-29)37-26-38(42-39(41-37)31-15-9-6-10-16-31)36-24-23-33(34-17-11-12-18-35(34)36)30-19-21-32(22-20-30)40(43)44/h3-13,15-26,43-44H,14H2,1-2H3/b27-25+,28-3+.
What are the key properties of [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid?
[4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid has a molecular weight of 572.52 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[(2E,4E)-5-cyclohepta-1,3,5-trien-1-ylhexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]boronic acid is sourced from PubChem (CID 174027986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).