5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline

C46H31N2OP — CID 164810755

IUPAC5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4ccc5ccc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C46H31N2OP/c49-50(37-14-6-2-7-15-37,38-16-8-3-9-17-38)39-28-24-33(25-29-39)32-20-22-35(23-21-32)46-44-41(40-18-10-11-19-43(40)48-46)30-26-36-27-31-42(47-45(36)44)34-12-4-1-5-13-34/h1-31H
InChIKeyXRNYOCBFYHPXEC-UHFFFAOYSA-N
MW658.74 g/mol
LogP10.58
Rot. Bonds6

About 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline

5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline (PubChem CID 164810755) has the molecular formula C46H31N2OP and a molecular weight of 658.74 g/mol. Its IUPAC name is 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline.

Molecular Properties

Compound Name5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
PubChem CID164810755
Molecular FormulaC46H31N2OP
Molecular Weight658.74 g/mol
Exact Mass658.22
IUPAC Name5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4ccc5ccc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C46H31N2OP/c49-50(37-14-6-2-7-15-37,38-16-8-3-9-17-38)39-28-24-33(25-29-39)32-20-22-35(23-21-32)46-44-41(40-18-10-11-19-43(40)48-46)30-26-36-27-31-42(47-45(36)44)34-12-4-1-5-13-34/h1-31H
InChIKeyXRNYOCBFYHPXEC-UHFFFAOYSA-N
XLogP10.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 510.58
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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Related Compounds

5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 164811038
22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146230955
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 165024798
16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 163807494
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
CID 164810906
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
5-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]benzo[i]phenanthridine
CID 129265519
6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665332
3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline
CID 164810970
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
2-(4-diphenylphosphorylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 134470905
5-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine;3-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 157082509

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline?
The IUPAC name of 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline (CID 164810755) is 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline.
What is the SMILES notation for 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline?
The canonical SMILES for 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3nc4ccccc4c4ccc5ccc(-c6ccccc6)nc5c34)cc2)cc1.
What is the InChIKey of 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline?
The InChIKey is XRNYOCBFYHPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N2OP/c49-50(37-14-6-2-7-15-37,38-16-8-3-9-17-38)39-28-24-33(25-29-39)32-20-22-35(23-21-32)46-44-41(40-18-10-11-19-43(40)48-46)30-26-36-27-31-42(47-45(36)44)34-12-4-1-5-13-34/h1-31H.
What are the key properties of 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline?
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline has a molecular weight of 658.74 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline is sourced from PubChem (CID 164810755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).