1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene

C40H46O2 — CID 160518124

IUPAC1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene
SMILESCC(C)(C)c1ccc(COc2c3ccccc3c(OCc3ccc(C(C)(C)C)cc3)c3c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C40H46O2/c1-38(2,3)29-21-17-27(18-22-29)25-41-36-31-13-10-11-14-32(31)37(35-33(36)15-12-16-34(35)40(7,8)9)42-26-28-19-23-30(24-20-28)39(4,5)6/h10-24H,25-26H2,1-9H3
InChIKeyQTXPQFWJGNZGHI-UHFFFAOYSA-N
MW558.81 g/mol
LogP11.04
Rot. Bonds6

About 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene

1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene (PubChem CID 160518124) has the molecular formula C40H46O2 and a molecular weight of 558.81 g/mol. Its IUPAC name is 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene.

Molecular Properties

Compound Name1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene
PubChem CID160518124
Molecular FormulaC40H46O2
Molecular Weight558.81 g/mol
Exact Mass558.35
IUPAC Name1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene
SMILESCC(C)(C)c1ccc(COc2c3ccccc3c(OCc3ccc(C(C)(C)C)cc3)c3c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C40H46O2/c1-38(2,3)29-21-17-27(18-22-29)25-41-36-31-13-10-11-14-32(31)37(35-33(36)15-12-16-34(35)40(7,8)9)42-26-28-19-23-30(24-20-28)39(4,5)6/h10-24H,25-26H2,1-9H3
InChIKeyQTXPQFWJGNZGHI-UHFFFAOYSA-N
XLogP11.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene?
The IUPAC name of 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene (CID 160518124) is 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene.
What is the SMILES notation for 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene?
The canonical SMILES for 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene is CC(C)(C)c1ccc(COc2c3ccccc3c(OCc3ccc(C(C)(C)C)cc3)c3c(C(C)(C)C)cccc23)cc1.
What is the InChIKey of 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene?
The InChIKey is QTXPQFWJGNZGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O2/c1-38(2,3)29-21-17-27(18-22-29)25-41-36-31-13-10-11-14-32(31)37(35-33(36)15-12-16-34(35)40(7,8)9)42-26-28-19-23-30(24-20-28)39(4,5)6/h10-24H,25-26H2,1-9H3.
What are the key properties of 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene?
1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene has a molecular weight of 558.81 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9,10-bis[(4-tert-butylphenyl)methoxy]anthracene is sourced from PubChem (CID 160518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).