9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene

C56H58O3 — CID 138558551

IUPAC9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene
SMILESCCCCc1c2ccccc2c(CCCC)c2c(Oc3c(Oc4ccccc4)ccc4c(CCCC)c5ccccc5c(CCCC)c34)c(Oc3ccccc3)ccc12
InChIInChI=1S/C56H58O3/c1-5-9-27-43-41-31-19-21-33-45(41)47(29-11-7-3)53-49(43)35-37-51(57-39-23-15-13-16-24-39)55(53)59-56-52(58-40-25-17-14-18-26-40)38-36-50-44(28-10-6-2)42-32-20-22-34-46(42)48(54(50)56)30-12-8-4/h13-26,31-38H,5-12,27-30H2,1-4H3
InChIKeyBGZDQTSZYDLCIW-UHFFFAOYSA-N
MW779.08 g/mol
LogP17.05
Rot. Bonds18

About 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene

9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene (PubChem CID 138558551) has the molecular formula C56H58O3 and a molecular weight of 779.08 g/mol. Its IUPAC name is 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene.

Molecular Properties

Compound Name9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene
PubChem CID138558551
Molecular FormulaC56H58O3
Molecular Weight779.08 g/mol
Exact Mass778.44
IUPAC Name9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene
SMILESCCCCc1c2ccccc2c(CCCC)c2c(Oc3c(Oc4ccccc4)ccc4c(CCCC)c5ccccc5c(CCCC)c34)c(Oc3ccccc3)ccc12
InChIInChI=1S/C56H58O3/c1-5-9-27-43-41-31-19-21-33-45(41)47(29-11-7-3)53-49(43)35-37-51(57-39-23-15-13-16-24-39)55(53)59-56-52(58-40-25-17-14-18-26-40)38-36-50-44(28-10-6-2)42-32-20-22-34-46(42)48(54(50)56)30-12-8-4/h13-26,31-38H,5-12,27-30H2,1-4H3
InChIKeyBGZDQTSZYDLCIW-UHFFFAOYSA-N
XLogP17.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-phenoxy-4-[2-phenoxy-9,10-bis(2-prop-2-enoyloxyethyl)anthracen-1-yl]oxy-10-(2-prop-2-enoyloxyethyl)anthracen-9-yl]ethyl prop-2-enoate
CID 138558587
9,10-dibutylanthracene
CID 605822
1-(9,10-dioctyl-2-phenylsulfanylanthracen-1-yl)oxy-9,10-dioctyl-2-phenylsulfanylanthracene
CID 138558809
4,5-dimethyl-1-phenoxynaphthalene
CID 54090938
9-butyl-10-methylanthracene
CID 22754688
1,2,3,4,6,11-hexabutyltetracene
CID 102079773
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
9-butylacridine
CID 606127
1,2-diethyl-3-hexoxy-4-phenoxybenzene
CID 175596761
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1,3-dimethoxy-2-methyl-4-phenoxybenzene
CID 22071605

Frequently Asked Questions

What is the IUPAC name of 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene?
The IUPAC name of 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene (CID 138558551) is 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene.
What is the SMILES notation for 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene?
The canonical SMILES for 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene is CCCCc1c2ccccc2c(CCCC)c2c(Oc3c(Oc4ccccc4)ccc4c(CCCC)c5ccccc5c(CCCC)c34)c(Oc3ccccc3)ccc12.
What is the InChIKey of 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene?
The InChIKey is BGZDQTSZYDLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58O3/c1-5-9-27-43-41-31-19-21-33-45(41)47(29-11-7-3)53-49(43)35-37-51(57-39-23-15-13-16-24-39)55(53)59-56-52(58-40-25-17-14-18-26-40)38-36-50-44(28-10-6-2)42-32-20-22-34-46(42)48(54(50)56)30-12-8-4/h13-26,31-38H,5-12,27-30H2,1-4H3.
What are the key properties of 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene?
9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene has a molecular weight of 779.08 g/mol, XLogP of 17.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibutyl-1-(9,10-dibutyl-2-phenoxyanthracen-1-yl)oxy-2-phenoxyanthracene is sourced from PubChem (CID 138558551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).