1,2,3-tris(3,4-ditert-butylphenyl)anthracene

C56H70 — CID 152631065

IUPAC1,2,3-tris(3,4-ditert-butylphenyl)anthracene
SMILESCC(C)(C)c1ccc(-c2cc3cc4ccccc4cc3c(-c3ccc(C(C)(C)C)c(C(C)(C)C)c3)c2-c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C56H70/c1-51(2,3)43-26-23-37(32-46(43)54(10,11)12)41-31-40-29-35-21-19-20-22-36(35)30-42(40)50(39-25-28-45(53(7,8)9)48(34-39)56(16,17)18)49(41)38-24-27-44(52(4,5)6)47(33-38)55(13,14)15/h19-34H,1-18H3
InChIKeyZDNQEZJLNPXKES-UHFFFAOYSA-N
MW743.18 g/mol
LogP16.78
Rot. Bonds3

About 1,2,3-tris(3,4-ditert-butylphenyl)anthracene

1,2,3-tris(3,4-ditert-butylphenyl)anthracene (PubChem CID 152631065) has the molecular formula C56H70 and a molecular weight of 743.18 g/mol. Its IUPAC name is 1,2,3-tris(3,4-ditert-butylphenyl)anthracene.

Molecular Properties

Compound Name1,2,3-tris(3,4-ditert-butylphenyl)anthracene
PubChem CID152631065
Molecular FormulaC56H70
Molecular Weight743.18 g/mol
Exact Mass742.55
IUPAC Name1,2,3-tris(3,4-ditert-butylphenyl)anthracene
SMILESCC(C)(C)c1ccc(-c2cc3cc4ccccc4cc3c(-c3ccc(C(C)(C)C)c(C(C)(C)C)c3)c2-c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C56H70/c1-51(2,3)43-26-23-37(32-46(43)54(10,11)12)41-31-40-29-35-21-19-20-22-36(35)30-42(40)50(39-25-28-45(53(7,8)9)48(34-39)56(16,17)18)49(41)38-24-27-44(52(4,5)6)47(33-38)55(13,14)15/h19-34H,1-18H3
InChIKeyZDNQEZJLNPXKES-UHFFFAOYSA-N
XLogP16.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.18
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-(4-phenylphenyl)anthracene
CID 154099301
2-(1,3-diphenylanthracen-2-yl)-1,3-diphenylanthracene
CID 173204164
2,3-ditert-butylnaphthalene
CID 14173307
4-N-[4-(2-tert-butylanthracen-1-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 87488226
1,2,3-tris(3-butoxyphenyl)anthracene
CID 150015640
1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
5-tert-butyl-2-[3-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-naphthalen-2-ylanthracen-2-yl]-1,3-benzoxazole
CID 141362951
2,3-ditert-butyltetraphenylene
CID 166497085
2,3-diphenyl-1-(2,4,6-tribromophenyl)anthracene
CID 150895090
1,2,3-tris[2-[(2-methylpropan-2-yl)oxy]phenyl]anthracene
CID 152561986
2,3-dinaphthalen-1-yl-1-phenylanthracene
CID 151512335
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412578

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(3,4-ditert-butylphenyl)anthracene?
The IUPAC name of 1,2,3-tris(3,4-ditert-butylphenyl)anthracene (CID 152631065) is 1,2,3-tris(3,4-ditert-butylphenyl)anthracene.
What is the SMILES notation for 1,2,3-tris(3,4-ditert-butylphenyl)anthracene?
The canonical SMILES for 1,2,3-tris(3,4-ditert-butylphenyl)anthracene is CC(C)(C)c1ccc(-c2cc3cc4ccccc4cc3c(-c3ccc(C(C)(C)C)c(C(C)(C)C)c3)c2-c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of 1,2,3-tris(3,4-ditert-butylphenyl)anthracene?
The InChIKey is ZDNQEZJLNPXKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70/c1-51(2,3)43-26-23-37(32-46(43)54(10,11)12)41-31-40-29-35-21-19-20-22-36(35)30-42(40)50(39-25-28-45(53(7,8)9)48(34-39)56(16,17)18)49(41)38-24-27-44(52(4,5)6)47(33-38)55(13,14)15/h19-34H,1-18H3.
What are the key properties of 1,2,3-tris(3,4-ditert-butylphenyl)anthracene?
1,2,3-tris(3,4-ditert-butylphenyl)anthracene has a molecular weight of 743.18 g/mol, XLogP of 16.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(3,4-ditert-butylphenyl)anthracene is sourced from PubChem (CID 152631065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).