[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C44H48N2O8 — CID 10606680

IUPAC[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3ccc(-c4c(OC(=O)C(C)(C)C)cccc4OC(=O)C(C)(C)C)nc3c2n1
InChIInChI=1S/C44H48N2O8/c1-41(2,3)37(47)51-29-15-13-16-30(52-38(48)42(4,5)6)33(29)27-23-21-25-19-20-26-22-24-28(46-36(26)35(25)45-27)34-31(53-39(49)43(7,8)9)17-14-18-32(34)54-40(50)44(10,11)12/h13-24H,1-12H3
InChIKeyDURKPBGYFXLETL-UHFFFAOYSA-N
MW732.87 g/mol
LogP9.92
Rot. Bonds6

About [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 10606680) has the molecular formula C44H48N2O8 and a molecular weight of 732.87 g/mol. Its IUPAC name is [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
PubChem CID10606680
Molecular FormulaC44H48N2O8
Molecular Weight732.87 g/mol
Exact Mass732.34
IUPAC Name[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3ccc(-c4c(OC(=O)C(C)(C)C)cccc4OC(=O)C(C)(C)C)nc3c2n1
InChIInChI=1S/C44H48N2O8/c1-41(2,3)37(47)51-29-15-13-16-30(52-38(48)42(4,5)6)33(29)27-23-21-25-19-20-26-22-24-28(46-36(26)35(25)45-27)34-31(53-39(49)43(7,8)9)17-14-18-32(34)54-40(50)44(10,11)12/h13-24H,1-12H3
InChIKeyDURKPBGYFXLETL-UHFFFAOYSA-N
XLogP9.92
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 10606680) is [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cccc(OC(=O)C(C)(C)C)c1-c1ccc2ccc3ccc(-c4c(OC(=O)C(C)(C)C)cccc4OC(=O)C(C)(C)C)nc3c2n1.
What is the InChIKey of [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
The InChIKey is DURKPBGYFXLETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O8/c1-41(2,3)37(47)51-29-15-13-16-30(52-38(48)42(4,5)6)33(29)27-23-21-25-19-20-26-22-24-28(46-36(26)35(25)45-27)34-31(53-39(49)43(7,8)9)17-14-18-32(34)54-40(50)44(10,11)12/h13-24H,1-12H3.
What are the key properties of [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?
[2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 732.87 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-[2,6-bis(2,2-dimethylpropanoyloxy)phenyl]-1,10-phenanthrolin-2-yl]-3-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10606680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).