7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

C46H34O2 — CID 118465260

IUPAC7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESCCOc1c2ccccc2cc2c1ccc1c(-c3ccc(-c4cccc5c4ccc4c(OCC)c6ccccc6cc45)cc3)cccc12
InChIInChI=1S/C46H34O2/c1-3-47-45-35-13-7-5-11-31(35)27-43-37-17-9-15-33(39(37)23-25-41(43)45)29-19-21-30(22-20-29)34-16-10-18-38-40(34)24-26-42-44(38)28-32-12-6-8-14-36(32)46(42)48-4-2/h5-28H,3-4H2,1-2H3
InChIKeyVYHNNAQXEHFGGM-UHFFFAOYSA-N
MW618.78 g/mol
LogP12.74
Rot. Bonds6

About 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene

7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (PubChem CID 118465260) has the molecular formula C46H34O2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.

Molecular Properties

Compound Name7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
PubChem CID118465260
Molecular FormulaC46H34O2
Molecular Weight618.78 g/mol
Exact Mass618.26
IUPAC Name7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
SMILESCCOc1c2ccccc2cc2c1ccc1c(-c3ccc(-c4cccc5c4ccc4c(OCC)c6ccccc6cc45)cc3)cccc12
InChIInChI=1S/C46H34O2/c1-3-47-45-35-13-7-5-11-31(35)27-43-37-17-9-15-33(39(37)23-25-41(43)45)29-19-21-30(22-20-29)34-16-10-18-38-40(34)24-26-42-44(38)28-32-12-6-8-14-36(32)46(42)48-4-2/h5-28H,3-4H2,1-2H3
InChIKeyVYHNNAQXEHFGGM-UHFFFAOYSA-N
XLogP12.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
boric acid;9-ethoxyanthracene
CID 175362289
2-ethoxy-1,3-diphenylbenzene;zinc
CID 175181234
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 163547627
9,10-dimethyl-3-naphthalen-1-ylphenanthrene
CID 158591349
6-[4-(3-naphthalen-1-ylphenyl)phenyl]chrysene
CID 140792190
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
9-[2-(4-methylphenyl)phenyl]phenanthrene
CID 140958639
9,10-diethoxyanthracen-2-ol
CID 139656119

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The IUPAC name of 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene (CID 118465260) is 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene.
What is the SMILES notation for 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The canonical SMILES for 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is CCOc1c2ccccc2cc2c1ccc1c(-c3ccc(-c4cccc5c4ccc4c(OCC)c6ccccc6cc45)cc3)cccc12.
What is the InChIKey of 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
The InChIKey is VYHNNAQXEHFGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34O2/c1-3-47-45-35-13-7-5-11-31(35)27-43-37-17-9-15-33(39(37)23-25-41(43)45)29-19-21-30(22-20-29)34-16-10-18-38-40(34)24-26-42-44(38)28-32-12-6-8-14-36(32)46(42)48-4-2/h5-28H,3-4H2,1-2H3.
What are the key properties of 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene?
7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene has a molecular weight of 618.78 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene is sourced from PubChem (CID 118465260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).