4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate

C54H49O6- — CID 153361597

IUPAC4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)c3ccc(OC(C)(C)C(C)(C)c4ccc(-c5ccc(Oc6ccc(C(=O)c7ccc([O-])cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H50O6/c1-52(2,3)42-22-34-48(35-23-42)59-47-30-16-40(17-31-47)51(57)41-18-32-49(33-19-41)60-54(6,7)53(4,5)43-20-8-36(9-21-43)37-12-26-45(27-13-37)58-46-28-14-39(15-29-46)50(56)38-10-24-44(55)25-11-38/h8-35,55H,1-7H3/p-1
InChIKeyLVBYMIOHZXUIDM-UHFFFAOYSA-M
MW793.98 g/mol
LogP12.91
Rot. Bonds13

About 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate

4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate (PubChem CID 153361597) has the molecular formula C54H49O6- and a molecular weight of 793.98 g/mol. Its IUPAC name is 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate.

Molecular Properties

Compound Name4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate
PubChem CID153361597
Molecular FormulaC54H49O6-
Molecular Weight793.98 g/mol
Exact Mass793.35
IUPAC Name4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate
SMILESCC(C)(C)c1ccc(Oc2ccc(C(=O)c3ccc(OC(C)(C)C(C)(C)c4ccc(-c5ccc(Oc6ccc(C(=O)c7ccc([O-])cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H50O6/c1-52(2,3)42-22-34-48(35-23-42)59-47-30-16-40(17-31-47)51(57)41-18-32-49(33-19-41)60-54(6,7)53(4,5)43-20-8-36(9-21-43)37-12-26-45(27-13-37)58-46-28-14-39(15-29-46)50(56)38-10-24-44(55)25-11-38/h8-35,55H,1-7H3/p-1
InChIKeyLVBYMIOHZXUIDM-UHFFFAOYSA-M
XLogP12.91
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.98
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate?
The IUPAC name of 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate (CID 153361597) is 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate.
What is the SMILES notation for 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate?
The canonical SMILES for 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate is CC(C)(C)c1ccc(Oc2ccc(C(=O)c3ccc(OC(C)(C)C(C)(C)c4ccc(-c5ccc(Oc6ccc(C(=O)c7ccc([O-])cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate?
The InChIKey is LVBYMIOHZXUIDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H50O6/c1-52(2,3)42-22-34-48(35-23-42)59-47-30-16-40(17-31-47)51(57)41-18-32-49(33-19-41)60-54(6,7)53(4,5)43-20-8-36(9-21-43)37-12-26-45(27-13-37)58-46-28-14-39(15-29-46)50(56)38-10-24-44(55)25-11-38/h8-35,55H,1-7H3/p-1.
What are the key properties of 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate?
4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate has a molecular weight of 793.98 g/mol, XLogP of 12.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[3-[4-[4-(4-tert-butylphenoxy)benzoyl]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]phenoxy]benzoyl]phenolate is sourced from PubChem (CID 153361597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).