3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene

C57H46O — CID 123886969

IUPAC3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene
SMILESC=Cc1c(C)c(C(=C)C=C(C)C=CC)c2ccccc2c1-c1cccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(Oc4ccccc4)c3)c2)c1
InChIInChI=1S/C57H46O/c1-6-21-39(3)34-40(4)55-41(5)50(7-2)57(52-33-18-17-32-51(52)55)46-28-19-26-44(35-46)47-37-53(42-22-11-8-12-23-42)56(43-24-13-9-14-25-43)54(38-47)45-27-20-31-49(36-45)58-48-29-15-10-16-30-48/h6-38H,2,4H2,1,3,5H3
InChIKeyZFORKNMYEUOZDV-UHFFFAOYSA-N
MW746.99 g/mol
LogP16.45
Rot. Bonds11

About 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene

3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene (PubChem CID 123886969) has the molecular formula C57H46O and a molecular weight of 746.99 g/mol. Its IUPAC name is 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene.

Molecular Properties

Compound Name3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene
PubChem CID123886969
Molecular FormulaC57H46O
Molecular Weight746.99 g/mol
Exact Mass746.35
IUPAC Name3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene
SMILESC=Cc1c(C)c(C(=C)C=C(C)C=CC)c2ccccc2c1-c1cccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(Oc4ccccc4)c3)c2)c1
InChIInChI=1S/C57H46O/c1-6-21-39(3)34-40(4)55-41(5)50(7-2)57(52-33-18-17-32-51(52)55)46-28-19-26-44(35-46)47-37-53(42-22-11-8-12-23-42)56(43-24-13-9-14-25-43)54(38-47)45-27-20-31-49(36-45)58-48-29-15-10-16-30-48/h6-38H,2,4H2,1,3,5H3
InChIKeyZFORKNMYEUOZDV-UHFFFAOYSA-N
XLogP16.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[3-(3-phenoxyphenyl)phenyl]benzene
CID 134391841
9-[(3E)-penta-1,3-dien-3-yl]-10-[4-(2-phenylphenyl)-3-(3-phenylphenyl)phenyl]anthracene
CID 143109625
9-phenyl-10-[7-phenyl-6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590145
1-[2,3-bis(ethenyl)-4-phenylphenyl]-2,3-bis(ethenyl)-4-phenylnaphthalene;ethane
CID 145309553
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
3-[3-(3,4,5-triphenylphenyl)phenyl]fluoranthene
CID 162426864
1-[2,3-bis(ethenyl)-4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-2,3-bis(ethenyl)-4-(4-methoxyphenyl)naphthalene
CID 145303198
1,3,5-trimethyl-2-[5-(3-phenoxyphenyl)-2-phenylphenyl]benzene
CID 173374837
4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167
3-(4-phenoxyphenyl)-1-phenylnaphthalene
CID 176904276
3-(4-ethenylphenyl)-4-(3-ethoxyphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 58731431
1-(2-ethenylphenyl)-10-methyl-9-(6-naphthalen-2-ylnaphthalen-2-yl)phenanthrene
CID 144681108

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene?
The IUPAC name of 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene (CID 123886969) is 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene.
What is the SMILES notation for 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene?
The canonical SMILES for 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene is C=Cc1c(C)c(C(=C)C=C(C)C=CC)c2ccccc2c1-c1cccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3cccc(Oc4ccccc4)c3)c2)c1.
What is the InChIKey of 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene?
The InChIKey is ZFORKNMYEUOZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46O/c1-6-21-39(3)34-40(4)55-41(5)50(7-2)57(52-33-18-17-32-51(52)55)46-28-19-26-44(35-46)47-37-53(42-22-11-8-12-23-42)56(43-24-13-9-14-25-43)54(38-47)45-27-20-31-49(36-45)58-48-29-15-10-16-30-48/h6-38H,2,4H2,1,3,5H3.
What are the key properties of 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene?
3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene has a molecular weight of 746.99 g/mol, XLogP of 16.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4-[3-[3-(3-phenoxyphenyl)-4,5-diphenylphenyl]phenyl]naphthalene is sourced from PubChem (CID 123886969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).