[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate

C48H28N6O8S2 — CID 130369744

IUPAC[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(OS(=O)(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H28N6O8S2/c55-63(56,57)61-37-23-33(39-15-11-29-7-5-27-3-1-19-49-43(27)45(29)51-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(54-48(32)47(31)53-41)36-22-34(24-38(26-36)62-64(58,59)60)40-16-12-30-8-6-28-4-2-20-50-44(28)46(30)52-40/h1-26H,(H,55,56,57)(H,58,59,60)
InChIKeyARHJYQVBODNVNL-UHFFFAOYSA-N
MW880.92 g/mol
LogP10.01
Rot. Bonds8

About [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate

[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 130369744) has the molecular formula C48H28N6O8S2 and a molecular weight of 880.92 g/mol. Its IUPAC name is [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate
PubChem CID130369744
Molecular FormulaC48H28N6O8S2
Molecular Weight880.92 g/mol
Exact Mass880.14
IUPAC Name[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(OS(=O)(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C48H28N6O8S2/c55-63(56,57)61-37-23-33(39-15-11-29-7-5-27-3-1-19-49-43(27)45(29)51-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(54-48(32)47(31)53-41)36-22-34(24-38(26-36)62-64(58,59)60)40-16-12-30-8-6-28-4-2-20-50-44(28)46(30)52-40/h1-26H,(H,55,56,57)(H,58,59,60)
InChIKeyARHJYQVBODNVNL-UHFFFAOYSA-N
XLogP10.01
TPSA204.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.92
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445514
4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
CID 118448774
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-1,10-phenanthroline
CID 171732224
bis(1,10-phenanthroline);ruthenium
CID 15001085
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
oxygen(2-);1,10-phenanthroline;vanadium(4+);sulfate
CID 11595345
[3-[dimethyl(phenyl)silyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-dimethyl-phenylsilane
CID 175829726
2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 167363724

Frequently Asked Questions

What is the IUPAC name of [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [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) is [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate is O=S(=O)(O)Oc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(OS(=O)(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate?
The InChIKey is ARHJYQVBODNVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6O8S2/c55-63(56,57)61-37-23-33(39-15-11-29-7-5-27-3-1-19-49-43(27)45(29)51-39)21-35(25-37)41-17-13-31-9-10-32-14-18-42(54-48(32)47(31)53-41)36-22-34(24-38(26-36)62-64(58,59)60)40-16-12-30-8-6-28-4-2-20-50-44(28)46(30)52-40/h1-26H,(H,55,56,57)(H,58,59,60).
What are the key properties of [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate?
[3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 880.92 g/mol, XLogP of 10.01, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,10-phenanthrolin-2-yl)-5-[9-[3-(1,10-phenanthrolin-2-yl)-5-sulfooxyphenyl]-1,10-phenanthrolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 130369744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).