3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene

C48H34O — CID 58731431

IUPAC3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene
SMILESC=Cc1ccc(-c2ccc3c4c(ccc(-c5cccc(OCC)c5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C48H34O/c1-3-31-22-24-32(25-23-31)37-26-28-41-46-42(29-27-38(45(37)46)35-18-13-19-36(30-35)49-4-2)48-44(34-16-9-6-10-17-34)40-21-12-11-20-39(40)43(47(41)48)33-14-7-5-8-15-33/h3,5-30H,1,4H2,2H3
InChIKeyAGKDNBYBIPRZAF-UHFFFAOYSA-N
MW626.80 g/mol
LogP13.35
Rot. Bonds7

About 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene

3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58731431) has the molecular formula C48H34O and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58731431
Molecular FormulaC48H34O
Molecular Weight626.80 g/mol
Exact Mass626.26
IUPAC Name3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene
SMILESC=Cc1ccc(-c2ccc3c4c(ccc(-c5cccc(OCC)c5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C48H34O/c1-3-31-22-24-32(25-23-31)37-26-28-41-46-42(29-27-38(45(37)46)35-18-13-19-36(30-35)49-4-2)48-44(34-16-9-6-10-17-34)40-21-12-11-20-39(40)43(47(41)48)33-14-7-5-8-15-33/h3,5-30H,1,4H2,2H3
InChIKeyAGKDNBYBIPRZAF-UHFFFAOYSA-N
XLogP13.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene (CID 58731431) is 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene is C=Cc1ccc(-c2ccc3c4c(ccc(-c5cccc(OCC)c5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is AGKDNBYBIPRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34O/c1-3-31-22-24-32(25-23-31)37-26-28-41-46-42(29-27-38(45(37)46)35-18-13-19-36(30-35)49-4-2)48-44(34-16-9-6-10-17-34)40-21-12-11-20-39(40)43(47(41)48)33-14-7-5-8-15-33/h3,5-30H,1,4H2,2H3.
What are the key properties of 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene?
3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 626.80 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58731431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).