7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline

C34H23N2OP — CID 122471852

IUPAC7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2ccc2cccnc23)c1
InChIInChI=1S/C34H23N2OP/c37-38(26-13-3-1-4-14-26,27-15-5-2-6-16-27)28-17-9-11-25(23-28)33-30-21-20-24-12-10-22-35-34(24)32(30)29-18-7-8-19-31(29)36-33/h1-23H
InChIKeyCXCOUSGRDUTPAD-UHFFFAOYSA-N
MW506.55 g/mol
LogP7.24
Rot. Bonds4

About 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline

7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline (PubChem CID 122471852) has the molecular formula C34H23N2OP and a molecular weight of 506.55 g/mol. Its IUPAC name is 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline.

Molecular Properties

Compound Name7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
PubChem CID122471852
Molecular FormulaC34H23N2OP
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2ccc2cccnc23)c1
InChIInChI=1S/C34H23N2OP/c37-38(26-13-3-1-4-14-26,27-15-5-2-6-16-27)28-17-9-11-25(23-28)33-30-21-20-24-12-10-22-35-34(24)32(30)29-18-7-8-19-31(29)36-33/h1-23H
InChIKeyCXCOUSGRDUTPAD-UHFFFAOYSA-N
XLogP7.24
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline?
The IUPAC name of 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline (CID 122471852) is 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline.
What is the SMILES notation for 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline?
The canonical SMILES for 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2ccc2cccnc23)c1.
What is the InChIKey of 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline?
The InChIKey is CXCOUSGRDUTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2OP/c37-38(26-13-3-1-4-14-26,27-15-5-2-6-16-27)28-17-9-11-25(23-28)33-30-21-20-24-12-10-22-35-34(24)32(30)29-18-7-8-19-31(29)36-33/h1-23H.
What are the key properties of 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline?
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline has a molecular weight of 506.55 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline is sourced from PubChem (CID 122471852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).