2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C56H46N6O2P2 — CID 118445514

IUPAC2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCCP(=O)(CC)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(CC)CC)c5)nc4c3n2)c1
InChIInChI=1S/C56H46N6O2P2/c1-5-65(63,6-2)45-31-41(47-23-19-37-15-13-35-11-9-27-57-51(35)53(37)59-47)29-43(33-45)49-25-21-39-17-18-40-22-26-50(62-56(40)55(39)61-49)44-30-42(32-46(34-44)66(64,7-3)8-4)48-24-20-38-16-14-36-12-10-28-58-52(36)54(38)60-48/h9-34H,5-8H2,1-4H3
InChIKeyYCKFXTSHSLAUOY-UHFFFAOYSA-N
MW896.97 g/mol
LogP13.70
Rot. Bonds10

About 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445514) has the molecular formula C56H46N6O2P2 and a molecular weight of 896.97 g/mol. Its IUPAC name is 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445514
Molecular FormulaC56H46N6O2P2
Molecular Weight896.97 g/mol
Exact Mass896.32
IUPAC Name2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCCP(=O)(CC)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(CC)CC)c5)nc4c3n2)c1
InChIInChI=1S/C56H46N6O2P2/c1-5-65(63,6-2)45-31-41(47-23-19-37-15-13-35-11-9-27-57-51(35)53(37)59-47)29-43(33-45)49-25-21-39-17-18-40-22-26-50(62-56(40)55(39)61-49)44-30-42(32-46(34-44)66(64,7-3)8-4)48-24-20-38-16-14-36-12-10-28-58-52(36)54(38)60-48/h9-34H,5-8H2,1-4H3
InChIKeyYCKFXTSHSLAUOY-UHFFFAOYSA-N
XLogP13.70
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.97
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 144635240
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
[3-[dimethyl(phenyl)silyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-dimethyl-phenylsilane
CID 175829726
[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate
CID 130369744
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 134470948
2-(8-ethylquinolin-5-yl)-1,10-phenanthroline
CID 145451181
2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 159054381
2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 167363724

Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445514) is 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is CCP(=O)(CC)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(CC)CC)c5)nc4c3n2)c1.
What is the InChIKey of 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is YCKFXTSHSLAUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N6O2P2/c1-5-65(63,6-2)45-31-41(47-23-19-37-15-13-35-11-9-27-57-51(35)53(37)59-47)29-43(33-45)49-25-21-39-17-18-40-22-26-50(62-56(40)55(39)61-49)44-30-42(32-46(34-44)66(64,7-3)8-4)48-24-20-38-16-14-36-12-10-28-58-52(36)54(38)60-48/h9-34H,5-8H2,1-4H3.
What are the key properties of 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 896.97 g/mol, XLogP of 13.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).