1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one

C50H46O2 — CID 76589950

IUPAC1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc2cc(C=Cc3ccc4cc5cc(C=Cc6ccc7cc(C(=O)CCCCC)ccc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C50H46O2/c1-3-5-7-9-49(51)45-25-23-39-27-35(15-19-41(39)31-45)11-13-37-17-21-43-34-48-30-38(18-22-44(48)33-47(43)29-37)14-12-36-16-20-42-32-46(26-24-40(42)28-36)50(52)10-8-6-4-2/h11-34H,3-10H2,1-2H3
InChIKeyOPLNUMQKMPTESI-UHFFFAOYSA-N
MW678.92 g/mol
LogP14.17
Rot. Bonds14

About 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one

1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one (PubChem CID 76589950) has the molecular formula C50H46O2 and a molecular weight of 678.92 g/mol. Its IUPAC name is 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one.

Molecular Properties

Compound Name1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one
PubChem CID76589950
Molecular FormulaC50H46O2
Molecular Weight678.92 g/mol
Exact Mass678.35
IUPAC Name1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one
SMILESCCCCCC(=O)c1ccc2cc(C=Cc3ccc4cc5cc(C=Cc6ccc7cc(C(=O)CCCCC)ccc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C50H46O2/c1-3-5-7-9-49(51)45-25-23-39-27-35(15-19-41(39)31-45)11-13-37-17-21-43-34-48-30-38(18-22-44(48)33-47(43)29-37)14-12-36-16-20-42-32-46(26-24-40(42)28-36)50(52)10-8-6-4-2/h11-34H,3-10H2,1-2H3
InChIKeyOPLNUMQKMPTESI-UHFFFAOYSA-N
XLogP14.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxynaphthalene-2-carbaldehyde;1-(6-methoxynaphthalen-2-yl)heptan-1-one
CID 157305755
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(6-hydroxynaphthalen-2-yl)dodecan-1-one
CID 68907241
1-[6-(dimethylamino)naphthalen-2-yl]heptan-1-one
CID 172711928
1-[6-(methylamino)naphthalen-2-yl]dodecan-1-one
CID 68906004
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
CID 102066958
4-nonanoylbenzaldehyde
CID 59691825
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one?
The IUPAC name of 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one (CID 76589950) is 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one.
What is the SMILES notation for 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one?
The canonical SMILES for 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one is CCCCCC(=O)c1ccc2cc(C=Cc3ccc4cc5cc(C=Cc6ccc7cc(C(=O)CCCCC)ccc7c6)ccc5cc4c3)ccc2c1.
What is the InChIKey of 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one?
The InChIKey is OPLNUMQKMPTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O2/c1-3-5-7-9-49(51)45-25-23-39-27-35(15-19-41(39)31-45)11-13-37-17-21-43-34-48-30-38(18-22-44(48)33-47(43)29-37)14-12-36-16-20-42-32-46(26-24-40(42)28-36)50(52)10-8-6-4-2/h11-34H,3-10H2,1-2H3.
What are the key properties of 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one?
1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one has a molecular weight of 678.92 g/mol, XLogP of 14.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[6-[2-(6-hexanoylnaphthalen-2-yl)ethenyl]anthracen-2-yl]ethenyl]naphthalen-2-yl]hexan-1-one is sourced from PubChem (CID 76589950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).