2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline

C44H42N4O2 — CID 15448097

IUPAC2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline
SMILESCOc1c(-c2ccccn2)cc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)cc(-c5ccccn5)c4OC)nc3c2n1
InChIInChI=1S/C44H42N4O2/c1-43(2,3)29-23-31(35-13-9-11-21-45-35)41(49-7)33(25-29)37-19-17-27-15-16-28-18-20-38(48-40(28)39(27)47-37)34-26-30(44(4,5)6)24-32(42(34)50-8)36-14-10-12-22-46-36/h9-26H,1-8H3
InChIKeyZDIKGKHYYDLEQR-UHFFFAOYSA-N
MW658.85 g/mol
LogP10.85
Rot. Bonds6

About 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline

2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 15448097) has the molecular formula C44H42N4O2 and a molecular weight of 658.85 g/mol. Its IUPAC name is 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline
PubChem CID15448097
Molecular FormulaC44H42N4O2
Molecular Weight658.85 g/mol
Exact Mass658.33
IUPAC Name2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline
SMILESCOc1c(-c2ccccn2)cc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)cc(-c5ccccn5)c4OC)nc3c2n1
InChIInChI=1S/C44H42N4O2/c1-43(2,3)29-23-31(35-13-9-11-21-45-35)41(49-7)33(25-29)37-19-17-27-15-16-28-18-20-38(48-40(28)39(27)47-37)34-26-30(44(4,5)6)24-32(42(34)50-8)36-14-10-12-22-46-36/h9-26H,1-8H3
InChIKeyZDIKGKHYYDLEQR-UHFFFAOYSA-N
XLogP10.85
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline (CID 15448097) is 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline is COc1c(-c2ccccn2)cc(C(C)(C)C)cc1-c1ccc2ccc3ccc(-c4cc(C(C)(C)C)cc(-c5ccccn5)c4OC)nc3c2n1.
What is the InChIKey of 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is ZDIKGKHYYDLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O2/c1-43(2,3)29-23-31(35-13-9-11-21-45-35)41(49-7)33(25-29)37-19-17-27-15-16-28-18-20-38(48-40(28)39(27)47-37)34-26-30(44(4,5)6)24-32(42(34)50-8)36-14-10-12-22-46-36/h9-26H,1-8H3.
What are the key properties of 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline?
2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 658.85 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 15448097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).