[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid

C31H21N4O3P — CID 118445475

IUPAC[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid
SMILESCc1cc2ccc(-c3cccc(-c4ccc5cc(P(=O)(O)O)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C31H21N4O3P/c1-18-15-21-9-11-25(34-28(21)30-23(18)7-3-13-32-30)19-5-2-6-20(16-19)26-12-10-22-17-27(39(36,37)38)24-8-4-14-33-31(24)29(22)35-26/h2-17H,1H3,(H2,36,37,38)
InChIKeyZQPYJIRNSXRNPL-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.32
Rot. Bonds3

About [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid

[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid (PubChem CID 118445475) has the molecular formula C31H21N4O3P and a molecular weight of 528.51 g/mol. Its IUPAC name is [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid.

Molecular Properties

Compound Name[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid
PubChem CID118445475
Molecular FormulaC31H21N4O3P
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid
SMILESCc1cc2ccc(-c3cccc(-c4ccc5cc(P(=O)(O)O)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C31H21N4O3P/c1-18-15-21-9-11-25(34-28(21)30-23(18)7-3-13-32-30)19-5-2-6-20(16-19)26-12-10-22-17-27(39(36,37)38)24-8-4-14-33-31(24)29(22)35-26/h2-17H,1H3,(H2,36,37,38)
InChIKeyZQPYJIRNSXRNPL-UHFFFAOYSA-N
XLogP6.32
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid?
The IUPAC name of [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid (CID 118445475) is [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid.
What is the SMILES notation for [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid?
The canonical SMILES for [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid is Cc1cc2ccc(-c3cccc(-c4ccc5cc(P(=O)(O)O)c6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid?
The InChIKey is ZQPYJIRNSXRNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N4O3P/c1-18-15-21-9-11-25(34-28(21)30-23(18)7-3-13-32-30)19-5-2-6-20(16-19)26-12-10-22-17-27(39(36,37)38)24-8-4-14-33-31(24)29(22)35-26/h2-17H,1H3,(H2,36,37,38).
What are the key properties of [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid?
[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid has a molecular weight of 528.51 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid is sourced from PubChem (CID 118445475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).