5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione

C94H112N2O6 — CID 102217516

IUPAC5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
SMILESCC(C)(C)c1cc(COc2cc(Cn3c4ccccc4c(=O)c4cc5c(cc43)c(=O)c3ccccc3n5Cc3cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H112N2O6/c1-87(2,3)65-33-61(34-66(45-65)88(4,5)6)55-99-73-41-59(42-74(49-73)100-56-62-35-67(89(7,8)9)46-68(36-62)90(10,11)12)53-95-81-31-27-25-29-77(81)85(97)79-52-84-80(51-83(79)95)86(98)78-30-26-28-32-82(78)96(84)54-60-43-75(101-57-63-37-69(91(13,14)15)47-70(38-63)92(16,17)18)50-76(44-60)102-58-64-39-71(93(19,20)21)48-72(40-64)94(22,23)24/h25-52H,53-58H2,1-24H3
InChIKeyOJZGKOKEAGDGMZ-UHFFFAOYSA-N
MW1365.94 g/mol
LogP23.42
Rot. Bonds16

About 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione

5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione (PubChem CID 102217516) has the molecular formula C94H112N2O6 and a molecular weight of 1365.94 g/mol. Its IUPAC name is 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
PubChem CID102217516
Molecular FormulaC94H112N2O6
Molecular Weight1365.94 g/mol
Exact Mass1364.85
IUPAC Name5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione
SMILESCC(C)(C)c1cc(COc2cc(Cn3c4ccccc4c(=O)c4cc5c(cc43)c(=O)c3ccccc3n5Cc3cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C94H112N2O6/c1-87(2,3)65-33-61(34-66(45-65)88(4,5)6)55-99-73-41-59(42-74(49-73)100-56-62-35-67(89(7,8)9)46-68(36-62)90(10,11)12)53-95-81-31-27-25-29-77(81)85(97)79-52-84-80(51-83(79)95)86(98)78-30-26-28-32-82(78)96(84)54-60-43-75(101-57-63-37-69(91(13,14)15)47-70(38-63)92(16,17)18)50-76(44-60)102-58-64-39-71(93(19,20)21)48-72(40-64)94(22,23)24/h25-52H,53-58H2,1-24H3
InChIKeyOJZGKOKEAGDGMZ-UHFFFAOYSA-N
XLogP23.42
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.94
LogP ≤ 523.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione (CID 102217516) is 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione is CC(C)(C)c1cc(COc2cc(Cn3c4ccccc4c(=O)c4cc5c(cc43)c(=O)c3ccccc3n5Cc3cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is OJZGKOKEAGDGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H112N2O6/c1-87(2,3)65-33-61(34-66(45-65)88(4,5)6)55-99-73-41-59(42-74(49-73)100-56-62-35-67(89(7,8)9)46-68(36-62)90(10,11)12)53-95-81-31-27-25-29-77(81)85(97)79-52-84-80(51-83(79)95)86(98)78-30-26-28-32-82(78)96(84)54-60-43-75(101-57-63-37-69(91(13,14)15)47-70(38-63)92(16,17)18)50-76(44-60)102-58-64-39-71(93(19,20)21)48-72(40-64)94(22,23)24/h25-52H,53-58H2,1-24H3.
What are the key properties of 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione?
5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 1365.94 g/mol, XLogP of 23.42, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 102217516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).