2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline

C44H27N4OP — CID 134470966

IUPAC2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4cnc(-c5ccc6ccc7cccnc7c6n5)nc4)ccc4ccc1c2c43
InChIInChI=1S/C44H27N4OP/c49-50(33-9-3-1-4-10-33,34-11-5-2-6-12-34)39-24-19-29-16-21-36-35(20-15-28-17-22-37(39)41(29)40(28)36)32-26-46-44(47-27-32)38-23-18-31-14-13-30-8-7-25-45-42(30)43(31)48-38/h1-27H
InChIKeyPSZCZCOJHKLSJX-UHFFFAOYSA-N
MW658.70 g/mol
LogP9.44
Rot. Bonds5

About 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline

2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 134470966) has the molecular formula C44H27N4OP and a molecular weight of 658.70 g/mol. Its IUPAC name is 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID134470966
Molecular FormulaC44H27N4OP
Molecular Weight658.70 g/mol
Exact Mass658.19
IUPAC Name2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4cnc(-c5ccc6ccc7cccnc7c6n5)nc4)ccc4ccc1c2c43
InChIInChI=1S/C44H27N4OP/c49-50(33-9-3-1-4-10-33,34-11-5-2-6-12-34)39-24-19-29-16-21-36-35(20-15-28-17-22-37(39)41(29)40(28)36)32-26-46-44(47-27-32)38-23-18-31-14-13-30-8-7-25-45-42(30)43(31)48-38/h1-27H
InChIKeyPSZCZCOJHKLSJX-UHFFFAOYSA-N
XLogP9.44
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 59.44
H-Bond Donors ≤ 50
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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Related Compounds

naphthalene;1,10-phenanthroline;1-[phenyl(pyren-1-yl)phosphoryl]pyrene
CID 174874632
bis(2-(4-diphenylphosphorylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline);2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline;2-[4-[6-(4-diphenylphosphorylphenyl)pyren-1-yl]phenyl]-1,10-phenanthroline;2-[4-(6-diphenylphosphorylpyren-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(6-diphenylphosphorylpyren-1-yl)phenyl]-1,10-phenanthroline
CID 157104263
2-(4-diphenylphosphorylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline;2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline;2-[4-[6-(4-diphenylphosphorylphenyl)pyren-1-yl]phenyl]-1,10-phenanthroline;2-[4-(6-diphenylphosphorylpyren-1-yl)naphthalen-1-yl]-1,10-phenanthroline;2-[4-(6-diphenylphosphorylpyren-1-yl)phenyl]-1,10-phenanthroline
CID 159478084
2-[6-(6-diphenylphosphorylnaphthalen-2-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470914
2-[6-(2-diphenylphosphorylquinolin-6-yl)pyren-1-yl]-1,10-phenanthroline
CID 134470943
2-(6-diphenylphosphoryl-9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline;2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline;2-[6-(4-diphenylphosphorylnaphthalen-1-yl)-9,10-diphenylanthracen-2-yl]-1,10-phenanthroline;2-[6-(4-diphenylphosphorylphenyl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-1,10-phenanthroline
CID 159461777
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
CID 134167770
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904
2-[6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-3-pyridinyl]-1,10-phenanthroline
CID 167410703
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline (CID 134470966) is 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc3c(-c4cnc(-c5ccc6ccc7cccnc7c6n5)nc4)ccc4ccc1c2c43.
What is the InChIKey of 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is PSZCZCOJHKLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N4OP/c49-50(33-9-3-1-4-10-33,34-11-5-2-6-12-34)39-24-19-29-16-21-36-35(20-15-28-17-22-37(39)41(29)40(28)36)32-26-46-44(47-27-32)38-23-18-31-14-13-30-8-7-25-45-42(30)43(31)48-38/h1-27H.
What are the key properties of 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline?
2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 658.70 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-diphenylphosphorylpyren-1-yl)pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 134470966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).