5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline

C36H21N6OP — CID 88535892

IUPAC5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline
SMILESO=P(c1cc2cccnc2c2ncccc12)(c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12
InChIInChI=1S/C36H21N6OP/c43-44(28-19-22-7-1-13-37-31(22)34-25(28)10-4-16-40-34,29-20-23-8-2-14-38-32(23)35-26(29)11-5-17-41-35)30-21-24-9-3-15-39-33(24)36-27(30)12-6-18-42-36/h1-21H
InChIKeyAICSMCUJAUJBFC-UHFFFAOYSA-N
MW584.58 g/mol
LogP6.62
Rot. Bonds3

About 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline

5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline (PubChem CID 88535892) has the molecular formula C36H21N6OP and a molecular weight of 584.58 g/mol. Its IUPAC name is 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline
PubChem CID88535892
Molecular FormulaC36H21N6OP
Molecular Weight584.58 g/mol
Exact Mass584.15
IUPAC Name5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline
SMILESO=P(c1cc2cccnc2c2ncccc12)(c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12
InChIInChI=1S/C36H21N6OP/c43-44(28-19-22-7-1-13-37-31(22)34-25(28)10-4-16-40-34,29-20-23-8-2-14-38-32(23)35-26(29)11-5-17-41-35)30-21-24-9-3-15-39-33(24)36-27(30)12-6-18-42-36/h1-21H
InChIKeyAICSMCUJAUJBFC-UHFFFAOYSA-N
XLogP6.62
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline?
The IUPAC name of 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline (CID 88535892) is 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline.
What is the SMILES notation for 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline?
The canonical SMILES for 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline is O=P(c1cc2cccnc2c2ncccc12)(c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline?
The InChIKey is AICSMCUJAUJBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N6OP/c43-44(28-19-22-7-1-13-37-31(22)34-25(28)10-4-16-40-34,29-20-23-8-2-14-38-32(23)35-26(29)11-5-17-41-35)30-21-24-9-3-15-39-33(24)36-27(30)12-6-18-42-36/h1-21H.
What are the key properties of 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline?
5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline has a molecular weight of 584.58 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(1,10-phenanthrolin-5-yl)phosphoryl]-1,10-phenanthroline is sourced from PubChem (CID 88535892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).