3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline

C36H26N4O2 — CID 71423013

IUPAC3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline
SMILESCOc1ccc(-c2ccc(-c3ccc4c(ccc5nc(-c6ccc(-c7ccc(OC)cc7)cn6)ccc54)n3)nc2)cc1
InChIInChI=1S/C36H26N4O2/c1-41-27-9-3-23(4-10-27)25-7-15-33(37-21-25)35-17-13-29-30-14-18-36(40-32(30)20-19-31(29)39-35)34-16-8-26(22-38-34)24-5-11-28(42-2)12-6-24/h3-22H,1-2H3
InChIKeyUFKOMQSEOFMIKK-UHFFFAOYSA-N
MW546.63 g/mol
LogP8.26
Rot. Bonds6

About 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline

3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline (PubChem CID 71423013) has the molecular formula C36H26N4O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline.

Molecular Properties

Compound Name3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline
PubChem CID71423013
Molecular FormulaC36H26N4O2
Molecular Weight546.63 g/mol
Exact Mass546.21
IUPAC Name3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline
SMILESCOc1ccc(-c2ccc(-c3ccc4c(ccc5nc(-c6ccc(-c7ccc(OC)cc7)cn6)ccc54)n3)nc2)cc1
InChIInChI=1S/C36H26N4O2/c1-41-27-9-3-23(4-10-27)25-7-15-33(37-21-25)35-17-13-29-30-14-18-36(40-32(30)20-19-31(29)39-35)34-16-8-26(22-38-34)24-5-11-28(42-2)12-6-24/h3-22H,1-2H3
InChIKeyUFKOMQSEOFMIKK-UHFFFAOYSA-N
XLogP8.26
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline?
The IUPAC name of 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline (CID 71423013) is 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline.
What is the SMILES notation for 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline?
The canonical SMILES for 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline is COc1ccc(-c2ccc(-c3ccc4c(ccc5nc(-c6ccc(-c7ccc(OC)cc7)cn6)ccc54)n3)nc2)cc1.
What is the InChIKey of 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline?
The InChIKey is UFKOMQSEOFMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O2/c1-41-27-9-3-23(4-10-27)25-7-15-33(37-21-25)35-17-13-29-30-14-18-36(40-32(30)20-19-31(29)39-35)34-16-8-26(22-38-34)24-5-11-28(42-2)12-6-24/h3-22H,1-2H3.
What are the key properties of 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline?
3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline has a molecular weight of 546.63 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[5-(4-methoxyphenyl)-2-pyridinyl]-4,7-phenanthroline is sourced from PubChem (CID 71423013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).