1,2,3-tris(3-butoxyphenyl)anthracene

C44H46O3 — CID 150015640

IUPAC1,2,3-tris(3-butoxyphenyl)anthracene
SMILESCCCCOc1cccc(-c2cc3cc4ccccc4cc3c(-c3cccc(OCCCC)c3)c2-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C44H46O3/c1-4-7-23-45-38-20-12-17-34(27-38)41-31-37-26-32-15-10-11-16-33(32)30-42(37)44(36-19-14-22-40(29-36)47-25-9-6-3)43(41)35-18-13-21-39(28-35)46-24-8-5-2/h10-22,26-31H,4-9,23-25H2,1-3H3
InChIKeyDEEZGHCMCVNFAF-UHFFFAOYSA-N
MW622.85 g/mol
LogP12.53
Rot. Bonds15

About 1,2,3-tris(3-butoxyphenyl)anthracene

1,2,3-tris(3-butoxyphenyl)anthracene (PubChem CID 150015640) has the molecular formula C44H46O3 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1,2,3-tris(3-butoxyphenyl)anthracene.

Molecular Properties

Compound Name1,2,3-tris(3-butoxyphenyl)anthracene
PubChem CID150015640
Molecular FormulaC44H46O3
Molecular Weight622.85 g/mol
Exact Mass622.34
IUPAC Name1,2,3-tris(3-butoxyphenyl)anthracene
SMILESCCCCOc1cccc(-c2cc3cc4ccccc4cc3c(-c3cccc(OCCCC)c3)c2-c2cccc(OCCCC)c2)c1
InChIInChI=1S/C44H46O3/c1-4-7-23-45-38-20-12-17-34(27-38)41-31-37-26-32-15-10-11-16-33(32)30-42(37)44(36-19-14-22-40(29-36)47-25-9-6-3)43(41)35-18-13-21-39(28-35)46-24-8-5-2/h10-22,26-31H,4-9,23-25H2,1-3H3
InChIKeyDEEZGHCMCVNFAF-UHFFFAOYSA-N
XLogP12.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 132513797
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5-butoxy-2-phenylphenol
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9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
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1,3-dihexadecoxybenzene
CID 12686834
1-nonoxyanthracene
CID 86193569
2-octadecoxytetracene-5,12-dione
CID 19812763
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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(3-butoxyphenyl)anthracene?
The IUPAC name of 1,2,3-tris(3-butoxyphenyl)anthracene (CID 150015640) is 1,2,3-tris(3-butoxyphenyl)anthracene.
What is the SMILES notation for 1,2,3-tris(3-butoxyphenyl)anthracene?
The canonical SMILES for 1,2,3-tris(3-butoxyphenyl)anthracene is CCCCOc1cccc(-c2cc3cc4ccccc4cc3c(-c3cccc(OCCCC)c3)c2-c2cccc(OCCCC)c2)c1.
What is the InChIKey of 1,2,3-tris(3-butoxyphenyl)anthracene?
The InChIKey is DEEZGHCMCVNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O3/c1-4-7-23-45-38-20-12-17-34(27-38)41-31-37-26-32-15-10-11-16-33(32)30-42(37)44(36-19-14-22-40(29-36)47-25-9-6-3)43(41)35-18-13-21-39(28-35)46-24-8-5-2/h10-22,26-31H,4-9,23-25H2,1-3H3.
What are the key properties of 1,2,3-tris(3-butoxyphenyl)anthracene?
1,2,3-tris(3-butoxyphenyl)anthracene has a molecular weight of 622.85 g/mol, XLogP of 12.53, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(3-butoxyphenyl)anthracene is sourced from PubChem (CID 150015640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).