[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate

C44H31N4O6P — CID 118445441

IUPAC[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2ccc3ccc4ccc(-c5cc(OC)cc(-c6ccc7ccc8ccc(-c9ccc(OP(=O)(O)O)cc9)nc8c7n6)c5)nc4c3n2)cc1
InChIInChI=1S/C44H31N4O6P/c1-52-34-15-7-26(8-16-34)37-19-11-28-3-5-30-13-21-39(47-43(30)41(28)45-37)32-23-33(25-36(24-32)53-2)40-22-14-31-6-4-29-12-20-38(46-42(29)44(31)48-40)27-9-17-35(18-10-27)54-55(49,50)51/h3-25H,1-2H3,(H2,49,50,51)
InChIKeyWYCVMLRHSPDKRS-UHFFFAOYSA-N
MW742.73 g/mol
LogP10.04
Rot. Bonds8

About [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate

[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate (PubChem CID 118445441) has the molecular formula C44H31N4O6P and a molecular weight of 742.73 g/mol. Its IUPAC name is [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate
PubChem CID118445441
Molecular FormulaC44H31N4O6P
Molecular Weight742.73 g/mol
Exact Mass742.20
IUPAC Name[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate
SMILESCOc1ccc(-c2ccc3ccc4ccc(-c5cc(OC)cc(-c6ccc7ccc8ccc(-c9ccc(OP(=O)(O)O)cc9)nc8c7n6)c5)nc4c3n2)cc1
InChIInChI=1S/C44H31N4O6P/c1-52-34-15-7-26(8-16-34)37-19-11-28-3-5-30-13-21-39(47-43(30)41(28)45-37)32-23-33(25-36(24-32)53-2)40-22-14-31-6-4-29-12-20-38(46-42(29)44(31)48-40)27-9-17-35(18-10-27)54-55(49,50)51/h3-25H,1-2H3,(H2,49,50,51)
InChIKeyWYCVMLRHSPDKRS-UHFFFAOYSA-N
XLogP10.04
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.73
LogP ≤ 510.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate (CID 118445441) is [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate is COc1ccc(-c2ccc3ccc4ccc(-c5cc(OC)cc(-c6ccc7ccc8ccc(-c9ccc(OP(=O)(O)O)cc9)nc8c7n6)c5)nc4c3n2)cc1.
What is the InChIKey of [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate?
The InChIKey is WYCVMLRHSPDKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N4O6P/c1-52-34-15-7-26(8-16-34)37-19-11-28-3-5-30-13-21-39(47-43(30)41(28)45-37)32-23-33(25-36(24-32)53-2)40-22-14-31-6-4-29-12-20-38(46-42(29)44(31)48-40)27-9-17-35(18-10-27)54-55(49,50)51/h3-25H,1-2H3,(H2,49,50,51).
What are the key properties of [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate?
[4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate has a molecular weight of 742.73 g/mol, XLogP of 10.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[3-methoxy-5-[9-(4-methoxyphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 118445441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).