2,6-bis(6-hexoxynaphthalen-2-yl)anthracene

C46H46O2 — CID 102033937

IUPAC2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
SMILESCCCCCCOc1ccc2cc(-c3ccc4cc5cc(-c6ccc7cc(OCCCCCC)ccc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C46H46O2/c1-3-5-7-9-23-47-45-21-19-37-25-33(13-17-41(37)31-45)35-11-15-39-30-44-28-36(12-16-40(44)29-43(39)27-35)34-14-18-42-32-46(22-20-38(42)26-34)48-24-10-8-6-4-2/h11-22,25-32H,3-10,23-24H2,1-2H3
InChIKeyYYQMYBLGDIURNL-UHFFFAOYSA-N
MW630.87 g/mol
LogP13.55
Rot. Bonds14

About 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene

2,6-bis(6-hexoxynaphthalen-2-yl)anthracene (PubChem CID 102033937) has the molecular formula C46H46O2 and a molecular weight of 630.87 g/mol. Its IUPAC name is 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene.

Molecular Properties

Compound Name2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
PubChem CID102033937
Molecular FormulaC46H46O2
Molecular Weight630.87 g/mol
Exact Mass630.35
IUPAC Name2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
SMILESCCCCCCOc1ccc2cc(-c3ccc4cc5cc(-c6ccc7cc(OCCCCCC)ccc7c6)ccc5cc4c3)ccc2c1
InChIInChI=1S/C46H46O2/c1-3-5-7-9-23-47-45-21-19-37-25-33(13-17-41(37)31-45)35-11-15-39-30-44-28-36(12-16-40(44)29-43(39)27-35)34-14-18-42-32-46(22-20-38(42)26-34)48-24-10-8-6-4-2/h11-22,25-32H,3-10,23-24H2,1-2H3
InChIKeyYYQMYBLGDIURNL-UHFFFAOYSA-N
XLogP13.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 513.55
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'}

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Related Compounds

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CID 87769794
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
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1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
1,4-di(tetradecoxy)benzene
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1,4-di(pentacontoxy)benzene
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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene?
The IUPAC name of 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene (CID 102033937) is 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene.
What is the SMILES notation for 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene?
The canonical SMILES for 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene is CCCCCCOc1ccc2cc(-c3ccc4cc5cc(-c6ccc7cc(OCCCCCC)ccc7c6)ccc5cc4c3)ccc2c1.
What is the InChIKey of 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene?
The InChIKey is YYQMYBLGDIURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O2/c1-3-5-7-9-23-47-45-21-19-37-25-33(13-17-41(37)31-45)35-11-15-39-30-44-28-36(12-16-40(44)29-43(39)27-35)34-14-18-42-32-46(22-20-38(42)26-34)48-24-10-8-6-4-2/h11-22,25-32H,3-10,23-24H2,1-2H3.
What are the key properties of 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene?
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene has a molecular weight of 630.87 g/mol, XLogP of 13.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(6-hexoxynaphthalen-2-yl)anthracene is sourced from PubChem (CID 102033937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).